1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

C16H12BrCl2N5O3 — CID 19502640

IUPAC1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C16H12BrCl2N5O3/c17-12-7-24(5-9-1-2-11(18)3-13(9)19)22-15(12)21-14(25)8-23-6-10(4-20-23)16(26)27/h1-4,6-7H,5,8H2,(H,26,27)(H,21,22,25)
InChIKeyPULKWNRACPEVFY-UHFFFAOYSA-N
MW473.11 g/mol
LogP3.53
Rot. Bonds6

About 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502640) has the molecular formula C16H12BrCl2N5O3 and a molecular weight of 473.11 g/mol. Its IUPAC name is 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502640
Molecular FormulaC16H12BrCl2N5O3
Molecular Weight473.11 g/mol
Exact Mass470.95
IUPAC Name1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C16H12BrCl2N5O3/c17-12-7-24(5-9-1-2-11(18)3-13(9)19)22-15(12)21-14(25)8-23-6-10(4-20-23)16(26)27/h1-4,6-7H,5,8H2,(H,26,27)(H,21,22,25)
InChIKeyPULKWNRACPEVFY-UHFFFAOYSA-N
XLogP3.53
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.11
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524964
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19392822
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524948
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539586
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19533739
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,3-dichlorobenzamide
CID 19394434
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]ethanesulfonamide
CID 22206646
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)acetamide
CID 19524643
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
4,5-dibromo-N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508541
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485052

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502640) is 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is PULKWNRACPEVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2N5O3/c17-12-7-24(5-9-1-2-11(18)3-13(9)19)22-15(12)21-14(25)8-23-6-10(4-20-23)16(26)27/h1-4,6-7H,5,8H2,(H,26,27)(H,21,22,25).
What are the key properties of 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 473.11 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).