(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide

C19H21ClN4OS — CID 51597889

IUPAC(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide
SMILESCc1nn([C@@H](C)CC(=O)N[C@H](c2ccncc2)c2cccs2)c(C)c1Cl
InChIInChI=1S/C19H21ClN4OS/c1-12(24-14(3)18(20)13(2)23-24)11-17(25)22-19(16-5-4-10-26-16)15-6-8-21-9-7-15/h4-10,12,19H,11H2,1-3H3,(H,22,25)/t12-,19+/m0/s1
InChIKeyHUJRZQUXFLGYSG-HXPMCKFVSA-N
MW388.92 g/mol
LogP4.47
Rot. Bonds6

About (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide

(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide (PubChem CID 51597889) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide
PubChem CID51597889
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide
SMILESCc1nn([C@@H](C)CC(=O)N[C@H](c2ccncc2)c2cccs2)c(C)c1Cl
InChIInChI=1S/C19H21ClN4OS/c1-12(24-14(3)18(20)13(2)23-24)11-17(25)22-19(16-5-4-10-26-16)15-6-8-21-9-7-15/h4-10,12,19H,11H2,1-3H3,(H,22,25)/t12-,19+/m0/s1
InChIKeyHUJRZQUXFLGYSG-HXPMCKFVSA-N
XLogP4.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(S)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide
CID 51584917
(3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-3-(3,4,5-trimethylpyrazol-1-yl)butanamide
CID 51495763
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(1-pyridin-4-ylethyl)urea
CID 86999645
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62566958
3-amino-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]propanamide
CID 119273511
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050711
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 45352950
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 41355345
3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide
CID 112830065
3-chloro-N-[(S)-(4-chlorophenyl)-thiophen-2-ylmethyl]pyridine-4-carboxamide
CID 99812951
ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
CID 51954482
2-(3-chloro-2-methylanilino)-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 17499467

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide?
The IUPAC name of (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide (CID 51597889) is (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide.
What is the SMILES notation for (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide?
The canonical SMILES for (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide is Cc1nn([C@@H](C)CC(=O)N[C@H](c2ccncc2)c2cccs2)c(C)c1Cl.
What is the InChIKey of (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide?
The InChIKey is HUJRZQUXFLGYSG-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-12(24-14(3)18(20)13(2)23-24)11-17(25)22-19(16-5-4-10-26-16)15-6-8-21-9-7-15/h4-10,12,19H,11H2,1-3H3,(H,22,25)/t12-,19+/m0/s1.
What are the key properties of (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide?
(3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide has a molecular weight of 388.92 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(R)-pyridin-4-yl(thiophen-2-yl)methyl]butanamide is sourced from PubChem (CID 51597889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).