1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid

C18H16F3N5O3 — CID 19496389

IUPAC1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid
SMILESCc1cc(NC(=O)c2cnn(C)c2C(=O)O)nn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O3/c1-10-6-14(23-16(27)13-8-22-25(2)15(13)17(28)29)24-26(10)9-11-4-3-5-12(7-11)18(19,20)21/h3-8H,9H2,1-2H3,(H,28,29)(H,23,24,27)
InChIKeySZHQDKDAMGRXIA-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.94
Rot. Bonds5

About 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid

1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid (PubChem CID 19496389) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid
PubChem CID19496389
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid
SMILESCc1cc(NC(=O)c2cnn(C)c2C(=O)O)nn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N5O3/c1-10-6-14(23-16(27)13-8-22-25(2)15(13)17(28)29)24-26(10)9-11-4-3-5-12(7-11)18(19,20)21/h3-8H,9H2,1-2H3,(H,28,29)(H,23,24,27)
InChIKeySZHQDKDAMGRXIA-UHFFFAOYSA-N
XLogP2.94
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392895
4-fluoro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392877
3-methoxy-2-methyl-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345952
N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]butanamide
CID 19392878
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345828
2-ethoxy-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392892
4-bromo-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19345806
4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496378
1-butyl-3-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
CID 19407564
5-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494380
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345931
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
CID 29095638

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid (CID 19496389) is 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid is Cc1cc(NC(=O)c2cnn(C)c2C(=O)O)nn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid?
The InChIKey is SZHQDKDAMGRXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-10-6-14(23-16(27)13-8-22-25(2)15(13)17(28)29)24-26(10)9-11-4-3-5-12(7-11)18(19,20)21/h3-8H,9H2,1-2H3,(H,28,29)(H,23,24,27).
What are the key properties of 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid?
1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid has a molecular weight of 407.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19496389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).