4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid

C17H15Cl2N5O3 — CID 19496378

IUPAC4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1cc(NC(=O)c2cnn(C)c2C(=O)O)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N5O3/c1-9-5-14(21-16(25)12-7-20-23(2)15(12)17(26)27)22-24(9)8-10-3-4-11(18)6-13(10)19/h3-7H,8H2,1-2H3,(H,26,27)(H,21,22,25)
InChIKeyZTAVZAKKZKZRSN-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.23
Rot. Bonds5

About 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid

4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19496378) has the molecular formula C17H15Cl2N5O3 and a molecular weight of 408.25 g/mol. Its IUPAC name is 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19496378
Molecular FormulaC17H15Cl2N5O3
Molecular Weight408.25 g/mol
Exact Mass407.06
IUPAC Name4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1cc(NC(=O)c2cnn(C)c2C(=O)O)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2N5O3/c1-9-5-14(21-16(25)12-7-20-23(2)15(12)17(26)27)22-24(9)8-10-3-4-11(18)6-13(10)19/h3-7H,8H2,1-2H3,(H,26,27)(H,21,22,25)
InChIKeyZTAVZAKKZKZRSN-UHFFFAOYSA-N
XLogP3.23
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.23
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
5-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494392
5-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494380
2-(4-chlorobenzoyl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337335
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496071
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 19337125
3-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337226
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19337333
1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid
CID 19496389
2-[4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504766
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19337185

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19496378) is 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cc1cc(NC(=O)c2cnn(C)c2C(=O)O)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is ZTAVZAKKZKZRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3/c1-9-5-14(21-16(25)12-7-20-23(2)15(12)17(26)27)22-24(9)8-10-3-4-11(18)6-13(10)19/h3-7H,8H2,1-2H3,(H,26,27)(H,21,22,25).
What are the key properties of 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 408.25 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19496378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).