3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide

C19H29N5O2 — CID 162660749

IUPAC3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H29N5O2/c1-12(2)9-13(16(25)22-19(11-20)7-8-19)21-17(26)14-10-15(18(3,4)5)23-24(14)6/h10,12-13H,7-9H2,1-6H3,(H,21,26)(H,22,25)/t13-/m0/s1
InChIKeyOSUGJHDCNKZEDV-ZDUSSCGKSA-N
MW359.47 g/mol
LogP2.03
Rot. Bonds6

About 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 162660749) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID162660749
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NC1(C#N)CC1
InChIInChI=1S/C19H29N5O2/c1-12(2)9-13(16(25)22-19(11-20)7-8-19)21-17(26)14-10-15(18(3,4)5)23-24(14)6/h10,12-13H,7-9H2,1-6H3,(H,21,26)(H,22,25)/t13-/m0/s1
InChIKeyOSUGJHDCNKZEDV-ZDUSSCGKSA-N
XLogP2.03
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

LmCPB-IN-1
CID 145974244
N,3-ditert-butyl-1-pentylpyrazole-5-carboxamide
CID 141747275
(2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
CID 146672995
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162642867
5-tert-butyl-1-(5-fluoropentyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162643461
5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162664184
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162665461
methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate
CID 162667765
N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
CID 162668036
methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 162668127
1-butyl-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162668450
5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162670735

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide (CID 162660749) is 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide is CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NC1(C#N)CC1.
What is the InChIKey of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is OSUGJHDCNKZEDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-12(2)9-13(16(25)22-19(11-20)7-8-19)21-17(26)14-10-15(18(3,4)5)23-24(14)6/h10,12-13H,7-9H2,1-6H3,(H,21,26)(H,22,25)/t13-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 162660749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).