4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid

C14H21N3O3 — CID 63784679

IUPAC4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cnn(C)c1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3/c1-16(8-10-7-15-17(2)9-10)13(18)11-3-5-12(6-4-11)14(19)20/h7,9,11-12H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyQBGSPHVBHUPZPH-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.27
Rot. Bonds4

About 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63784679) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63784679
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1cnn(C)c1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C14H21N3O3/c1-16(8-10-7-15-17(2)9-10)13(18)11-3-5-12(6-4-11)14(19)20/h7,9,11-12H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyQBGSPHVBHUPZPH-UHFFFAOYSA-N
XLogP1.27
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3361482
cis-(1R,3S)-2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 114091934
(3R)-N,1-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 94099738
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 31846735
1-benzyl-5-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 154735668
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
2-[methyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 61440246
2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 76992644
2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
CID 82820708
2-[carboxymethyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 63644606
1-(cyclopropanecarbonyl)-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 72865138
2-(cyclopropylmethylamino)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 54869359

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 63784679) is 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid is CN(Cc1cnn(C)c1)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QBGSPHVBHUPZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16(8-10-7-15-17(2)9-10)13(18)11-3-5-12(6-4-11)14(19)20/h7,9,11-12H,3-6,8H2,1-2H3,(H,19,20).
What are the key properties of 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63784679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).