N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C20H22N4O2S — CID 55749353

IUPACN-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2cc(-c3cccs3)[nH]n2)c1
InChIInChI=1S/C20H22N4O2S/c1-3-13(2)19(25)22-15-7-4-6-14(10-15)12-21-20(26)17-11-16(23-24-17)18-8-5-9-27-18/h4-11,13H,3,12H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyMFOSIRCTQARPSM-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.05
Rot. Bonds7

About N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 55749353) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID55749353
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)c2cc(-c3cccs3)[nH]n2)c1
InChIInChI=1S/C20H22N4O2S/c1-3-13(2)19(25)22-15-7-4-6-14(10-15)12-21-20(26)17-11-16(23-24-17)18-8-5-9-27-18/h4-11,13H,3,12H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)
InChIKeyMFOSIRCTQARPSM-UHFFFAOYSA-N
XLogP4.05
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methylphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55738810
6-[[3-(2-methylbutanoylamino)phenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119181695
N-[(4-methylsulfonylphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 60511742
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 121084039
N-[2-(methylamino)ethyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 119499933
N-(3-aminobutyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119494825
N-(2-phenylpropyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55738648
3,5-dichloro-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55749646
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
N-(2,2-dimethoxyethyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 91895150
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 55749353) is N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is CCC(C)C(=O)Nc1cccc(CNC(=O)c2cc(-c3cccs3)[nH]n2)c1.
What is the InChIKey of N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is MFOSIRCTQARPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-13(2)19(25)22-15-7-4-6-14(10-15)12-21-20(26)17-11-16(23-24-17)18-8-5-9-27-18/h4-11,13H,3,12H2,1-2H3,(H,21,26)(H,22,25)(H,23,24).
What are the key properties of N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylbutanoylamino)phenyl]methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 55749353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).