tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate

C18H25ClN4O2 — CID 171916573

IUPACtert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
SMILESCc1c(N)ccc(-c2cnn(CCCNC(=O)OC(C)(C)C)c2)c1Cl
InChIInChI=1S/C18H25ClN4O2/c1-12-15(20)7-6-14(16(12)19)13-10-22-23(11-13)9-5-8-21-17(24)25-18(2,3)4/h6-7,10-11H,5,8-9,20H2,1-4H3,(H,21,24)
InChIKeyJTCUJQFLMBJBDW-UHFFFAOYSA-N
MW364.88 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate

tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate (PubChem CID 171916573) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
PubChem CID171916573
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Nametert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
SMILESCc1c(N)ccc(-c2cnn(CCCNC(=O)OC(C)(C)C)c2)c1Cl
InChIInChI=1S/C18H25ClN4O2/c1-12-15(20)7-6-14(16(12)19)13-10-22-23(11-13)9-5-8-21-17(24)25-18(2,3)4/h6-7,10-11H,5,8-9,20H2,1-4H3,(H,21,24)
InChIKeyJTCUJQFLMBJBDW-UHFFFAOYSA-N
XLogP4.01
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 171906287
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
3-chloro-2-methyl-4-(1-methylpyrazol-4-yl)aniline
CID 171916562
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
CID 154687839
CID 154687839
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
CID 129250740
3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoic acid
CID 135384714
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
methyl 4-amino-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
CID 142411634
tert-butyl N-[4-(4-quinoxalin-2-ylpyrazol-1-yl)butyl]carbamate
CID 170778380
2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
CID 171906097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate (CID 171916573) is tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate is Cc1c(N)ccc(-c2cnn(CCCNC(=O)OC(C)(C)C)c2)c1Cl.
What is the InChIKey of tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate?
The InChIKey is JTCUJQFLMBJBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2/c1-12-15(20)7-6-14(16(12)19)13-10-22-23(11-13)9-5-8-21-17(24)25-18(2,3)4/h6-7,10-11H,5,8-9,20H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate has a molecular weight of 364.88 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 171916573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).