N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C14H18N4O3S — CID 94006778

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1-n1cccc1
InChIInChI=1S/C14H18N4O3S/c1-17-14(18-5-2-3-6-18)12(9-16-17)13(19)15-8-11-4-7-22(20,21)10-11/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,15,19)/t11-/m0/s1
InChIKeyBKHAMLYEQJTZIR-NSHDSACASA-N
MW322.39 g/mol
LogP0.38
Rot. Bonds4

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 94006778) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID94006778
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1-n1cccc1
InChIInChI=1S/C14H18N4O3S/c1-17-14(18-5-2-3-6-18)12(9-16-17)13(19)15-8-11-4-7-22(20,21)10-11/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,15,19)/t11-/m0/s1
InChIKeyBKHAMLYEQJTZIR-NSHDSACASA-N
XLogP0.38
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide with MolForge

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Related Compounds

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51043240
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 100906182
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylamino)pyridine-3-carboxamide
CID 81242593
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1H-imidazole-2-carboxamide
CID 99960135
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1H-imidazole-2-carboxamide
CID 99960130
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 86822466
N-(3-butoxypropyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38028641
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
N-(4-hydroxy-2,2-dimethylbutyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 103772991
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 94006778) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is Cn1ncc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1-n1cccc1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is BKHAMLYEQJTZIR-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-17-14(18-5-2-3-6-18)12(9-16-17)13(19)15-8-11-4-7-22(20,21)10-11/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,15,19)/t11-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 94006778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).