1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide

C25H29N5O2 — CID 155288086

IUPAC1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)C3CC3)c2)ccc1CNC(=O)c1ccn(C(C)(C)C)n1
InChIInChI=1S/C25H29N5O2/c1-16-13-18(19-9-11-26-22(14-19)28-23(31)17-5-6-17)7-8-20(16)15-27-24(32)21-10-12-30(29-21)25(2,3)4/h7-14,17H,5-6,15H2,1-4H3,(H,27,32)(H,26,28,31)
InChIKeyPMACSHMCVSWHPZ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.29
Rot. Bonds6

About 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide

1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide (PubChem CID 155288086) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide
PubChem CID155288086
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)C3CC3)c2)ccc1CNC(=O)c1ccn(C(C)(C)C)n1
InChIInChI=1S/C25H29N5O2/c1-16-13-18(19-9-11-26-22(14-19)28-23(31)17-5-6-17)7-8-20(16)15-27-24(32)21-10-12-30(29-21)25(2,3)4/h7-14,17H,5-6,15H2,1-4H3,(H,27,32)(H,26,28,31)
InChIKeyPMACSHMCVSWHPZ-UHFFFAOYSA-N
XLogP4.29
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(aminomethyl)-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 155288152
1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-cyclopropyl-3-fluorophenyl]methyl]-4-fluoropyrazole-3-carboxamide
CID 155288082
N-[4-[4-[3-(5-tert-butyl-1,3-oxazol-2-yl)-3-oxopropyl]-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 167679607
N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 167680367
3-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 155288155
N-[4-[3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]phenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 129261123
2-tert-butyl-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139404
1-tert-butyl-N-[[2-methyl-4-[3-[3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide;hydrochloride
CID 162725209
N-[4-[4-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-oxopropyl]-3-methylphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 167597399
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
1-tert-butyl-N-[[2-methyl-4-(3-piperidin-4-yloxy-4-pyridinyl)phenyl]methyl]triazole-4-carboxamide
CID 156561097
N-(4-ethyl-2-pyridinyl)cyclopropanecarboxamide
CID 89291693

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide (CID 155288086) is 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide is Cc1cc(-c2ccnc(NC(=O)C3CC3)c2)ccc1CNC(=O)c1ccn(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is PMACSHMCVSWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-16-13-18(19-9-11-26-22(14-19)28-23(31)17-5-6-17)7-8-20(16)15-27-24(32)21-10-12-30(29-21)25(2,3)4/h7-14,17H,5-6,15H2,1-4H3,(H,27,32)(H,26,28,31).
What are the key properties of 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide?
1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 155288086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).