N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

C16H22N4O2S — CID 51954505

IUPACN-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccc(C)s2)[nH]n1
InChIInChI=1S/C16H22N4O2S/c1-9(2)7-12(15(21)17-4)18-16(22)13-8-11(19-20-13)14-6-5-10(3)23-14/h5-6,8-9,12H,7H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeyNEIKKYBFPWDJIN-LBPRGKRZSA-N
MW334.45 g/mol
LogP2.34
Rot. Bonds6

About N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide

N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 51954505) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID51954505
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccc(C)s2)[nH]n1
InChIInChI=1S/C16H22N4O2S/c1-9(2)7-12(15(21)17-4)18-16(22)13-8-11(19-20-13)14-6-5-10(3)23-14/h5-6,8-9,12H,7H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
InChIKeyNEIKKYBFPWDJIN-LBPRGKRZSA-N
XLogP2.34
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide (CID 51954505) is N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is CNC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccc(C)s2)[nH]n1.
What is the InChIKey of N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is NEIKKYBFPWDJIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-9(2)7-12(15(21)17-4)18-16(22)13-8-11(19-20-13)14-6-5-10(3)23-14/h5-6,8-9,12H,7H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide?
N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 334.45 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 51954505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).