1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate

C12H18N4O3 — CID 28847813

IUPAC1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate
SMILESCn1cc(C(=O)[O-])c(C(=O)NC2CC[NH+](C)CC2)n1
InChIInChI=1S/C12H18N4O3/c1-15-5-3-8(4-6-15)13-11(17)10-9(12(18)19)7-16(2)14-10/h7-8H,3-6H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyXZKWCPYCRUXQTG-UHFFFAOYSA-N
MW266.30 g/mol
LogP-2.81
Rot. Bonds3

About 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate

1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate (PubChem CID 28847813) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate
PubChem CID28847813
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate
SMILESCn1cc(C(=O)[O-])c(C(=O)NC2CC[NH+](C)CC2)n1
InChIInChI=1S/C12H18N4O3/c1-15-5-3-8(4-6-15)13-11(17)10-9(12(18)19)7-16(2)14-10/h7-8H,3-6H2,1-2H3,(H,13,17)(H,18,19)
InChIKeyXZKWCPYCRUXQTG-UHFFFAOYSA-N
XLogP-2.81
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-2.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 15679514
4-chloro-N-cyclopentyl-1-methylpyrazole-3-carboxamide
CID 891856
4-amino-N-(4-hydroxycyclohexyl)-1-methylpyrazole-3-carboxamide
CID 65354699
4-[(2-chloroacetyl)amino]-N-cyclobutyl-1-methylpyrazole-3-carboxamide
CID 154848802
N-(1-methylpiperidin-1-ium-4-yl)pyridine-4-carboxamide
CID 7364464
4-amino-N-(4-methoxycyclohexyl)-1-methylpyrazole-3-carboxamide
CID 59733437
4-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-1-methylpyrazole-3-carboxamide
CID 65354922
4-amino-N-(3,5-dimethylcyclohexyl)-1-methylpyrazole-3-carboxamide
CID 65355546
3-(hydrazinecarbonyl)-1-methylpyrazole-4-carboxylic acid
CID 25252406
1,3-dimethyl-N-(oxetan-3-yl)pyrazole-4-carboxamide
CID 102801920
cis-(1R,3S)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320903
4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate?
The IUPAC name of 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate (CID 28847813) is 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate.
What is the SMILES notation for 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate?
The canonical SMILES for 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate is Cn1cc(C(=O)[O-])c(C(=O)NC2CC[NH+](C)CC2)n1.
What is the InChIKey of 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate?
The InChIKey is XZKWCPYCRUXQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-15-5-3-8(4-6-15)13-11(17)10-9(12(18)19)7-16(2)14-10/h7-8H,3-6H2,1-2H3,(H,13,17)(H,18,19).
What are the key properties of 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate?
1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate has a molecular weight of 266.30 g/mol, XLogP of -2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methylpiperidin-1-ium-4-yl)carbamoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 28847813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).