tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine

C29H34Cl2N8O4 — CID 164947154

IUPACtert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine
SMILESCC(C)(C)OC(=O)n1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Clc1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1
InChIInChI=1S/C17H21ClN4O3.C12H13ClN4O/c1-17(2,3)25-16(23)22-11-12(10-19-22)14-8-13(18)9-15(20-14)21-4-6-24-7-5-21;13-10-5-11(9-7-14-15-8-9)16-12(6-10)17-1-3-18-4-2-17/h8-11H,4-7H2,1-3H3;5-8H,1-4H2,(H,14,15)
InChIKeyAARFBWHKNSYVLS-UHFFFAOYSA-N
MW629.55 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine

tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine (PubChem CID 164947154) has the molecular formula C29H34Cl2N8O4 and a molecular weight of 629.55 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine
PubChem CID164947154
Molecular FormulaC29H34Cl2N8O4
Molecular Weight629.55 g/mol
Exact Mass628.21
IUPAC Nametert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine
SMILESCC(C)(C)OC(=O)n1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Clc1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1
InChIInChI=1S/C17H21ClN4O3.C12H13ClN4O/c1-17(2,3)25-16(23)22-11-12(10-19-22)14-8-13(18)9-15(20-14)21-4-6-24-7-5-21;13-10-5-11(9-7-14-15-8-9)16-12(6-10)17-1-3-18-4-2-17/h8-11H,4-7H2,1-3H3;5-8H,1-4H2,(H,14,15)
InChIKeyAARFBWHKNSYVLS-UHFFFAOYSA-N
XLogP5.18
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 10325677
tert-butyl 4-[(7-chloro-1,6-naphthyridin-2-yl)-(1H-pyrazol-4-ylmethyl)amino]piperidine-1-carboxylate
CID 156212410
tert-butyl 6-chloro-4-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate;tert-butyl 6-(3-methylpyrazol-1-yl)-4-morpholin-4-yl-2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate;5-methyl-1H-pyrazole;4-[6-(3-methylpyrazol-1-yl)-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl]morpholine
CID 157300056
tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne
CID 157468329
tert-butyl 4-[3-(3-chlorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-[4-[3-(3-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
CID 157926595
tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 158717697
tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;methane;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne
CID 158766753
tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium
CID 159670912
tert-butyl 4-(4-chloro-6-morpholinopyridin-2-yl)-1H-pyrazole-1-carboxylate
CID 162764948
4-[4-chloro-6-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]morpholine;4-[4-chloro-6-(1H-pyrazol-5-yl)-2-pyridinyl]morpholine
CID 164996241
4-[4-Chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 165023236
Tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;4-(4,6-dichloro-2-pyridinyl)morpholine
CID 165053649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine?
The IUPAC name of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine (CID 164947154) is tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine?
The canonical SMILES for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine is CC(C)(C)OC(=O)n1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Clc1cc(-c2cn[nH]c2)nc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine?
The InChIKey is AARFBWHKNSYVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3.C12H13ClN4O/c1-17(2,3)25-16(23)22-11-12(10-19-22)14-8-13(18)9-15(20-14)21-4-6-24-7-5-21;13-10-5-11(9-7-14-15-8-9)16-12(6-10)17-1-3-18-4-2-17/h8-11H,4-7H2,1-3H3;5-8H,1-4H2,(H,14,15).
What are the key properties of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine?
tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine has a molecular weight of 629.55 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazole-1-carboxylate;4-[4-chloro-6-(1H-pyrazol-4-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 164947154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).