(2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide

C14H19N3OS — CID 97119973

IUPAC(2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
SMILESCC[C@@H](C(=O)NCCc1sccc1C)n1cccn1
InChIInChI=1S/C14H19N3OS/c1-3-12(17-9-4-7-16-17)14(18)15-8-5-13-11(2)6-10-19-13/h4,6-7,9-10,12H,3,5,8H2,1-2H3,(H,15,18)/t12-/m0/s1
InChIKeyRCVJXTQLAVNNOE-LBPRGKRZSA-N
MW277.39 g/mol
LogP2.56
Rot. Bonds6

About (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide

(2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide (PubChem CID 97119973) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
PubChem CID97119973
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name(2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
SMILESCC[C@@H](C(=O)NCCc1sccc1C)n1cccn1
InChIInChI=1S/C14H19N3OS/c1-3-12(17-9-4-7-16-17)14(18)15-8-5-13-11(2)6-10-19-13/h4,6-7,9-10,12H,3,5,8H2,1-2H3,(H,15,18)/t12-/m0/s1
InChIKeyRCVJXTQLAVNNOE-LBPRGKRZSA-N
XLogP2.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 72862860
N-[(3-methylthiophen-2-yl)methyl]-2-pyrazol-1-ylpropanamide
CID 47163720
(2R)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 97141074
2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 115164366
(2S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 124730361
(2R)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-pyrazol-1-ylbutanamide
CID 97133199
(2R)-2-pyrazol-1-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butanamide
CID 97155443
(2S)-2-pyrazol-1-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butanamide
CID 97155442
(2R)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2-pyrazol-1-ylbutanamide
CID 97149299
(2R)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-pyrazol-1-ylbutanamide
CID 97112822
(2S)-N-[(3-methyl-1-benzofuran-2-yl)methyl]-2-pyrazol-1-ylbutanamide
CID 97112821
methyl N-[2-(3-methylthiophen-2-yl)ethyl]carbamate
CID 115190738

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide?
The IUPAC name of (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide (CID 97119973) is (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide.
What is the SMILES notation for (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide?
The canonical SMILES for (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide is CC[C@@H](C(=O)NCCc1sccc1C)n1cccn1.
What is the InChIKey of (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide?
The InChIKey is RCVJXTQLAVNNOE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-12(17-9-4-7-16-17)14(18)15-8-5-13-11(2)6-10-19-13/h4,6-7,9-10,12H,3,5,8H2,1-2H3,(H,15,18)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide?
(2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide has a molecular weight of 277.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-pyrazol-1-ylbutanamide is sourced from PubChem (CID 97119973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).