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

C16H13Cl2N5O3 — CID 19500207

IUPAC2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)n1
InChIInChI=1S/C16H13Cl2N5O3/c17-11-2-1-10(12(18)7-11)8-22-6-4-14(21-22)19-16(26)13-3-5-23(20-13)9-15(24)25/h1-7H,8-9H2,(H,24,25)(H,19,21,26)
InChIKeyNSUNJGXVYMEQCA-UHFFFAOYSA-N
MW394.22 g/mol
LogP2.77
Rot. Bonds6

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

2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500207) has the molecular formula C16H13Cl2N5O3 and a molecular weight of 394.22 g/mol. Its IUPAC name is 2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500207
Molecular FormulaC16H13Cl2N5O3
Molecular Weight394.22 g/mol
Exact Mass393.04
IUPAC Name2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)n1
InChIInChI=1S/C16H13Cl2N5O3/c17-11-2-1-10(12(18)7-11)8-22-6-4-14(21-22)19-16(26)13-3-5-23(20-13)9-15(24)25/h1-7H,8-9H2,(H,24,25)(H,19,21,26)
InChIKeyNSUNJGXVYMEQCA-UHFFFAOYSA-N
XLogP2.77
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyridine-2-carboxamide
CID 35537616
2,3-dichloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347045
3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471259
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19345252
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498642
4-bromo-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19345307
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19345356
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496248
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)urea
CID 17380831
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 4773476
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19345385

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19500207) is 2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)n1.
What is the InChIKey of 2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is NSUNJGXVYMEQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3/c17-11-2-1-10(12(18)7-11)8-22-6-4-14(21-22)19-16(26)13-3-5-23(20-13)9-15(24)25/h1-7H,8-9H2,(H,24,25)(H,19,21,26).
What are the key properties of 2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 394.22 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).