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

C20H22ClN5O4 — CID 19500422

IUPAC4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(OCn2nc(C)c(NC(=O)c3cn(C)nc3C(=O)O)c2C)cc(C)c1Cl
InChIInChI=1S/C20H22ClN5O4/c1-10-6-14(7-11(2)16(10)21)30-9-26-13(4)17(12(3)23-26)22-19(27)15-8-25(5)24-18(15)20(28)29/h6-8H,9H2,1-5H3,(H,22,27)(H,28,29)
InChIKeyDETFVHZKYPLPQA-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.49
Rot. Bonds6

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

4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19500422) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19500422
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Name4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(OCn2nc(C)c(NC(=O)c3cn(C)nc3C(=O)O)c2C)cc(C)c1Cl
InChIInChI=1S/C20H22ClN5O4/c1-10-6-14(7-11(2)16(10)21)30-9-26-13(4)17(12(3)23-26)22-19(27)15-8-25(5)24-18(15)20(28)29/h6-8H,9H2,1-5H3,(H,22,27)(H,28,29)
InChIKeyDETFVHZKYPLPQA-UHFFFAOYSA-N
XLogP3.49
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500428
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
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862
4-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498518
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338021
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407916
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19581523
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-2-carboxamide
CID 39853363
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498591
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-carboxamide
CID 39854201

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19500422) is 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[1-[(4-chloro-3,5-dimethylphenoxy)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)cc(C)c1Cl.
What is the InChIKey of 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is DETFVHZKYPLPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-10-6-14(7-11(2)16(10)21)30-9-26-13(4)17(12(3)23-26)22-19(27)15-8-25(5)24-18(15)20(28)29/h6-8H,9H2,1-5H3,(H,22,27)(H,28,29).
What are the key properties of 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 431.88 g/mol, XLogP of 3.49, 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-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19500422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).