N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

C21H24N6O3S — CID 136834729

IUPACN-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C21H24N6O3S/c1-4-26(5-2)21(30)15-12-22-27(14-9-7-6-8-10-14)19(15)25-20(29)16-11-18(28)24-17(23-16)13-31-3/h6-12H,4-5,13H2,1-3H3,(H,25,29)(H,23,24,28)
InChIKeyQOIMXECWKKXZLK-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.55
Rot. Bonds8

About N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide

N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 136834729) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID136834729
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC NameN-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C21H24N6O3S/c1-4-26(5-2)21(30)15-12-22-27(14-9-7-6-8-10-14)19(15)25-20(29)16-11-18(28)24-17(23-16)13-31-3/h6-12H,4-5,13H2,1-3H3,(H,25,29)(H,23,24,28)
InChIKeyQOIMXECWKKXZLK-UHFFFAOYSA-N
XLogP2.55
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]pyridine-2-carboxamide
CID 108746061
2-(methylsulfanylmethyl)-6-oxo-N-phenyl-1H-pyrimidine-4-carboxamide
CID 136834654
5-[(4-chlorobenzoyl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide
CID 108768336
N,N-diethyl-1-phenyl-5-(propanoylamino)pyrazole-4-carboxamide
CID 108746073
5-[(5-bromofuran-2-carbonyl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide
CID 108768353
N,N-diethyl-1-phenyl-5-[(4-propan-2-ylbenzoyl)amino]pyrazole-4-carboxamide
CID 108746075
N,N-diethyl-5-[(5-methylfuran-2-carbonyl)amino]-1-phenylpyrazole-4-carboxamide
CID 108746142
ethyl N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]carbamate
CID 108746081
N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834764
N,N-diethyl-5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxamide
CID 108768330
5-(cyclopropanecarbonylamino)-N,N-diethyl-1-phenylpyrazole-4-carboxamide
CID 108746029
2-(methylsulfanylmethyl)-6-oxo-N-pyridin-2-yl-1H-pyrimidine-4-carboxamide
CID 136705864

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide (CID 136834729) is N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc(=O)[nH]c(CSC)n1.
What is the InChIKey of N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is QOIMXECWKKXZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-4-26(5-2)21(30)15-12-22-27(14-9-7-6-8-10-14)19(15)25-20(29)16-11-18(28)24-17(23-16)13-31-3/h6-12H,4-5,13H2,1-3H3,(H,25,29)(H,23,24,28).
What are the key properties of N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide?
N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylcarbamoyl)-1-phenylpyrazol-5-yl]-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136834729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).