3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid

C15H10ClF6N5O2 — CID 146311948

IUPAC3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(CN2NC(C(F)(F)F)C=C2C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C15H10ClF6N5O2/c16-8-2-1-3-23-12(8)27-9(13(28)29)4-7(24-27)6-26-11(15(20,21)22)5-10(25-26)14(17,18)19/h1-5,10,25H,6H2,(H,28,29)
InChIKeyKMXBYVJSESPBEA-UHFFFAOYSA-N
MW441.72 g/mol
LogP3.32
Rot. Bonds4

About 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid

3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid (PubChem CID 146311948) has the molecular formula C15H10ClF6N5O2 and a molecular weight of 441.72 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
PubChem CID146311948
Molecular FormulaC15H10ClF6N5O2
Molecular Weight441.72 g/mol
Exact Mass441.04
IUPAC Name3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(CN2NC(C(F)(F)F)C=C2C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C15H10ClF6N5O2/c16-8-2-1-3-23-12(8)27-9(13(28)29)4-7(24-27)6-26-11(15(20,21)22)5-10(25-26)14(17,18)19/h1-5,10,25H,6H2,(H,28,29)
InChIKeyKMXBYVJSESPBEA-UHFFFAOYSA-N
XLogP3.32
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.72
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(3-chloro-2-pyridinyl)-3-(nitrosomethyl)pyrazole-5-carboxylic acid
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1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
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CID 118413128
methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 86638528
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CID 90391350
1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 18446928
2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid
CID 58554531
2-[2-[3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-iodo-3-methylbenzamide
CID 58507216

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid (CID 146311948) is 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(CN2NC(C(F)(F)F)C=C2C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid?
The InChIKey is KMXBYVJSESPBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF6N5O2/c16-8-2-1-3-23-12(8)27-9(13(28)29)4-7(24-27)6-26-11(15(20,21)22)5-10(25-26)14(17,18)19/h1-5,10,25H,6H2,(H,28,29).
What are the key properties of 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid?
3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid has a molecular weight of 441.72 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 146311948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).