4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

C19H20ClN5O4 — CID 19500428

IUPAC4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(OCn2nc(C)c(NC(=O)c3cn(C)nc3C(=O)O)c2C)ccc1Cl
InChIInChI=1S/C19H20ClN5O4/c1-10-7-13(5-6-15(10)20)29-9-25-12(3)16(11(2)22-25)21-18(26)14-8-24(4)23-17(14)19(27)28/h5-8H,9H2,1-4H3,(H,21,26)(H,27,28)
InChIKeyUDUKWZHLZFNOKT-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.18
Rot. Bonds6

About 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19500428) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19500428
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(OCn2nc(C)c(NC(=O)c3cn(C)nc3C(=O)O)c2C)ccc1Cl
InChIInChI=1S/C19H20ClN5O4/c1-10-7-13(5-6-15(10)20)29-9-25-12(3)16(11(2)22-25)21-18(26)14-8-24(4)23-17(14)19(27)28/h5-8H,9H2,1-4H3,(H,21,26)(H,27,28)
InChIKeyUDUKWZHLZFNOKT-UHFFFAOYSA-N
XLogP3.18
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500422
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498502
4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500372
4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498506
4-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498518
methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406772
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483292
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19417083
2-[2-[[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485754
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-2-carboxamide
CID 39853363
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-carboxamide
CID 39854201
4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500333

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19500428) is 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is Cc1cc(OCn2nc(C)c(NC(=O)c3cn(C)nc3C(=O)O)c2C)ccc1Cl.
What is the InChIKey of 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is UDUKWZHLZFNOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-10-7-13(5-6-15(10)20)29-9-25-12(3)16(11(2)22-25)21-18(26)14-8-24(4)23-17(14)19(27)28/h5-8H,9H2,1-4H3,(H,21,26)(H,27,28).
What are the key properties of 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 417.85 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19500428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).