tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate

C25H35N5O4 — CID 163208525

IUPACtert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(OC4CCCCC4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C25H35N5O4/c1-25(2,3)34-24(32)29-14-13-17(15-29)30-22(26)20(23(27)31)21(28-30)16-9-11-19(12-10-16)33-18-7-5-4-6-8-18/h9-12,17-18H,4-8,13-15,26H2,1-3H3,(H2,27,31)
InChIKeyMOFUKEUQQJRLPR-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 163208525) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID163208525
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Nametert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(OC4CCCCC4)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C25H35N5O4/c1-25(2,3)34-24(32)29-14-13-17(15-29)30-22(26)20(23(27)31)21(28-30)16-9-11-19(12-10-16)33-18-7-5-4-6-8-18/h9-12,17-18H,4-8,13-15,26H2,1-3H3,(H2,27,31)
InChIKeyMOFUKEUQQJRLPR-UHFFFAOYSA-N
XLogP4.12
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
CID 163208541
tert-butyl 3-[4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenoxyphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90188886
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl 4-[5-amino-6-(4-cyclopentyloxyphenyl)-4-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 130295435
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 138549514
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-cyclopropyloxyphenyl)pyrazole-4-carboxamide
CID 73051625
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 140813258
5-amino-3-[4-(4-chlorophenoxy)phenyl]-1-[(3R)-1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 123386977
tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 118445299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 163208525) is tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(-c3ccc(OC4CCCCC4)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is MOFUKEUQQJRLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-25(2,3)34-24(32)29-14-13-17(15-29)30-22(26)20(23(27)31)21(28-30)16-9-11-19(12-10-16)33-18-7-5-4-6-8-18/h9-12,17-18H,4-8,13-15,26H2,1-3H3,(H2,27,31).
What are the key properties of tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-amino-4-carbamoyl-3-(4-cyclohexyloxyphenyl)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163208525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).