3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C17H15Cl2N5O3 — CID 19471259

IUPAC3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cn1
InChIInChI=1S/C17H15Cl2N5O3/c18-13-2-1-11(14(19)7-13)9-24-5-3-15(22-24)21-17(27)12-8-20-23(10-12)6-4-16(25)26/h1-3,5,7-8,10H,4,6,9H2,(H,25,26)(H,21,22,27)
InChIKeyVCLKNOGJTVUDDS-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.16
Rot. Bonds7

About 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471259) has the molecular formula C17H15Cl2N5O3 and a molecular weight of 408.25 g/mol. Its IUPAC name is 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471259
Molecular FormulaC17H15Cl2N5O3
Molecular Weight408.25 g/mol
Exact Mass407.06
IUPAC Name3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cn1
InChIInChI=1S/C17H15Cl2N5O3/c18-13-2-1-11(14(19)7-13)9-24-5-3-15(22-24)21-17(27)12-8-20-23(10-12)6-4-16(25)26/h1-3,5,7-8,10H,4,6,9H2,(H,25,26)(H,21,22,27)
InChIKeyVCLKNOGJTVUDDS-UHFFFAOYSA-N
XLogP3.16
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496248
2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500207
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471400
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471311
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498642
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19345356
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyridine-2-carboxamide
CID 35537616
3-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471099
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19347058
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19285438
2,3-dichloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347045

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471259) is 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cn1.
What is the InChIKey of 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is VCLKNOGJTVUDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3/c18-13-2-1-11(14(19)7-13)9-24-5-3-15(22-24)21-17(27)12-8-20-23(10-12)6-4-16(25)26/h1-3,5,7-8,10H,4,6,9H2,(H,25,26)(H,21,22,27).
What are the key properties of 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 408.25 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).