(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

C21H26N4OS — CID 125432303

IUPAC(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCC[C@H](C(=O)Nc1ccc(Cc2c(C)n[nH]c2C)cc1)n1cccc1
InChIInChI=1S/C21H26N4OS/c1-15-19(16(2)24-23-15)14-17-6-8-18(9-7-17)22-21(26)20(10-13-27-3)25-11-4-5-12-25/h4-9,11-12,20H,10,13-14H2,1-3H3,(H,22,26)(H,23,24)/t20-/m1/s1
InChIKeyKOJFGDUWVCRAFW-HXUWFJFHSA-N
MW382.53 g/mol
LogP4.35
Rot. Bonds8

About (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 125432303) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID125432303
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCC[C@H](C(=O)Nc1ccc(Cc2c(C)n[nH]c2C)cc1)n1cccc1
InChIInChI=1S/C21H26N4OS/c1-15-19(16(2)24-23-15)14-17-6-8-18(9-7-17)22-21(26)20(10-13-27-3)25-11-4-5-12-25/h4-9,11-12,20H,10,13-14H2,1-3H3,(H,22,26)(H,23,24)/t20-/m1/s1
InChIKeyKOJFGDUWVCRAFW-HXUWFJFHSA-N
XLogP4.35
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide with MolForge

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Related Compounds

4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121238787
N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121238974
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240381
(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide
CID 126417513
4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)-2-pyrrol-1-ylbutanamide
CID 121239448
4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121239991
(2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 126418017
N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240820
3-chloro-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 46971732
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17099398
4-methylsulfanyl-2-pyrrol-1-yl-N-(tetrazolo[1,5-a]pyridin-8-yl)butanamide
CID 121238884
4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide
CID 121240187

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 125432303) is (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is CSCC[C@H](C(=O)Nc1ccc(Cc2c(C)n[nH]c2C)cc1)n1cccc1.
What is the InChIKey of (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is KOJFGDUWVCRAFW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-15-19(16(2)24-23-15)14-17-6-8-18(9-7-17)22-21(26)20(10-13-27-3)25-11-4-5-12-25/h4-9,11-12,20H,10,13-14H2,1-3H3,(H,22,26)(H,23,24)/t20-/m1/s1.
What are the key properties of (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 382.53 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 125432303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).