N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide

C12H19N3O3S — CID 94006757

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)NC[C@H]2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C12H19N3O3S/c1-2-3-10-6-11(15-14-10)12(16)13-7-9-4-5-19(17,18)8-9/h6,9H,2-5,7-8H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyCJDSBQQEWJKMBR-SECBINFHSA-N
MW285.37 g/mol
LogP0.53
Rot. Bonds5

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide (PubChem CID 94006757) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide
PubChem CID94006757
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide
SMILESCCCc1cc(C(=O)NC[C@H]2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C12H19N3O3S/c1-2-3-10-6-11(15-14-10)12(16)13-7-9-4-5-19(17,18)8-9/h6,9H,2-5,7-8H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyCJDSBQQEWJKMBR-SECBINFHSA-N
XLogP0.53
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 54914774
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
CID 47157029
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
5-ethyl-N-[(3-hydroxycyclohexyl)methyl]-1H-pyrazole-3-carboxamide
CID 111459726
N-[[4-(ethylcarbamoyl)phenyl]methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 87045448
N-(1,1-dioxothiolan-3-yl)-5-ethyl-N-methyl-1H-pyrazole-3-carboxamide
CID 146124038
N-[(2S)-2-hydroxy-2-phenylethyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 97118692
N-[[(3S)-oxolan-3-yl]methylsulfonyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 99704126
N-[[4-[(2-cyanopentanoylamino)methyl]cyclohexyl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide
CID 167944583
N-(cyclobutylmethyl)-N-propan-2-yl-5-propyl-1H-pyrazole-3-carboxamide
CID 126808703
1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide
CID 56907798

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide (CID 94006757) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide is CCCc1cc(C(=O)NC[C@H]2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide?
The InChIKey is CJDSBQQEWJKMBR-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-3-10-6-11(15-14-10)12(16)13-7-9-4-5-19(17,18)8-9/h6,9H,2-5,7-8H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide has a molecular weight of 285.37 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 94006757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).