2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C18H18BrN5O3 — CID 19492226

IUPAC2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CCn3nccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H18BrN5O3/c1-12-2-4-13(5-3-12)10-23-11-14(19)17(22-23)21-16(25)7-9-24-15(18(26)27)6-8-20-24/h2-6,8,11H,7,9-10H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyHCCAXPRYWBTHDB-UHFFFAOYSA-N
MW432.28 g/mol
LogP2.93
Rot. Bonds7

About 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19492226) has the molecular formula C18H18BrN5O3 and a molecular weight of 432.28 g/mol. Its IUPAC name is 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19492226
Molecular FormulaC18H18BrN5O3
Molecular Weight432.28 g/mol
Exact Mass431.06
IUPAC Name2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CCn3nccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H18BrN5O3/c1-12-2-4-13(5-3-12)10-23-11-14(19)17(22-23)21-16(25)7-9-24-15(18(26)27)6-8-20-24/h2-6,8,11H,7,9-10H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyHCCAXPRYWBTHDB-UHFFFAOYSA-N
XLogP2.93
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide
CID 19394618
2-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492219
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394657
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19394634
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394631
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19347272
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569908
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552103
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19394755
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565700
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563629
2-[3-(4-ethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492092

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19492226) is 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1ccc(Cn2cc(Br)c(NC(=O)CCn3nccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is HCCAXPRYWBTHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3/c1-12-2-4-13(5-3-12)10-23-11-14(19)17(22-23)21-16(25)7-9-24-15(18(26)27)6-8-20-24/h2-6,8,11H,7,9-10H2,1H3,(H,26,27)(H,21,22,25).
What are the key properties of 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 432.28 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19492226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).