5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid

C18H21N3O4 — CID 167884174

IUPAC5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)NC2(C)CCOCC2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-15(17(23)24)11-19-21(12)14-5-3-13(4-6-14)16(22)20-18(2)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyACXGKEDBXFBYMF-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.18
Rot. Bonds4

About 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid

5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 167884174) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID167884174
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(C(=O)NC2(C)CCOCC2)cc1
InChIInChI=1S/C18H21N3O4/c1-12-15(17(23)24)11-19-21(12)14-5-3-13(4-6-14)16(22)20-18(2)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyACXGKEDBXFBYMF-UHFFFAOYSA-N
XLogP2.18
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
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1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid
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1-[4-[[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 125149906
4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
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5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
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CID 107035610
5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid
CID 167787588
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
5-methyl-1-[4-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 154769440
4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid (CID 167884174) is 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccc(C(=O)NC2(C)CCOCC2)cc1.
What is the InChIKey of 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is ACXGKEDBXFBYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-15(17(23)24)11-19-21(12)14-5-3-13(4-6-14)16(22)20-18(2)7-9-25-10-8-18/h3-6,11H,7-10H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid?
5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 167884174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).