[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C19H21ClN4O3 — CID 7904416

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H21ClN4O3/c1-11(2)10-24-17(20)16(12(3)23-24)19(26)27-13(4)18(25)22-15-8-6-5-7-14(15)9-21/h5-8,11,13H,10H2,1-4H3,(H,22,25)/t13-/m0/s1
InChIKeyBWWLMCMHTHYUGH-ZDUSSCGKSA-N
MW388.86 g/mol
LogP3.56
Rot. Bonds6

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 7904416) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID7904416
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H21ClN4O3/c1-11(2)10-24-17(20)16(12(3)23-24)19(26)27-13(4)18(25)22-15-8-6-5-7-14(15)9-21/h5-8,11,13H,10H2,1-4H3,(H,22,25)/t13-/m0/s1
InChIKeyBWWLMCMHTHYUGH-ZDUSSCGKSA-N
XLogP3.56
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577138
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 8577085
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904217
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904447
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986946
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914075
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978547
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978593

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 7904416) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is BWWLMCMHTHYUGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-11(2)10-24-17(20)16(12(3)23-24)19(26)27-13(4)18(25)22-15-8-6-5-7-14(15)9-21/h5-8,11,13H,10H2,1-4H3,(H,22,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 388.86 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7904416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).