3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C16H22N6O4 — CID 19471418

IUPAC3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCn1cc(NC(=O)c2cnn(CCC(=O)O)c2)c(C(=O)NC(C)C)n1
InChIInChI=1S/C16H22N6O4/c1-4-21-9-12(14(20-21)16(26)18-10(2)3)19-15(25)11-7-17-22(8-11)6-5-13(23)24/h7-10H,4-6H2,1-3H3,(H,18,26)(H,19,25)(H,23,24)
InChIKeyWCCRPXIXWKHVPE-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.96
Rot. Bonds8

About 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471418) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471418
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCn1cc(NC(=O)c2cnn(CCC(=O)O)c2)c(C(=O)NC(C)C)n1
InChIInChI=1S/C16H22N6O4/c1-4-21-9-12(14(20-21)16(26)18-10(2)3)19-15(25)11-7-17-22(8-11)6-5-13(23)24/h7-10H,4-6H2,1-3H3,(H,18,26)(H,19,25)(H,23,24)
InChIKeyWCCRPXIXWKHVPE-UHFFFAOYSA-N
XLogP0.96
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500798
1-ethyl-4-[(1-ethylpyrazole-4-carbonyl)amino]-N-methylpyrazole-3-carboxamide
CID 19281178
1-ethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 19281043
1-[3-[[1-ethyl-3-(2-methoxyethylcarbamoyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483194
3-[4-[(4-propan-2-ylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471152
3-[4-[(1-ethylpyrazol-4-yl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19622220
2-[4-[[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504722
3-[4-[[4-(diethylamino)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471097
3-[4-[[1-(methoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471366
3-[5-[[1-ethyl-3-(oxolan-2-ylmethylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491922
5-[[1-ethyl-3-(propylcarbamoyl)pyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494328
3-[3-[[1-ethyl-3-(phenylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506688

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471418) is 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is CCn1cc(NC(=O)c2cnn(CCC(=O)O)c2)c(C(=O)NC(C)C)n1.
What is the InChIKey of 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is WCCRPXIXWKHVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-4-21-9-12(14(20-21)16(26)18-10(2)3)19-15(25)11-7-17-22(8-11)6-5-13(23)24/h7-10H,4-6H2,1-3H3,(H,18,26)(H,19,25)(H,23,24).
What are the key properties of 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 362.39 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-ethyl-3-(propan-2-ylcarbamoyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).