N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C22H22F3N5O2 — CID 72700302

IUPACN-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C3CCC(O)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N5O2/c1-13-18(12-28-30(13)20-9-4-15(10-27-20)22(23,24)25)21(32)29-16-5-8-19(26-11-16)14-2-6-17(31)7-3-14/h4-5,8-12,14,17,31H,2-3,6-7H2,1H3,(H,29,32)
InChIKeyMJOKKRUAZJNGKK-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.26
Rot. Bonds4

About N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 72700302) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID72700302
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC NameN-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C3CCC(O)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N5O2/c1-13-18(12-28-30(13)20-9-4-15(10-27-20)22(23,24)25)21(32)29-16-5-8-19(26-11-16)14-2-6-17(31)7-3-14/h4-5,8-12,14,17,31H,2-3,6-7H2,1H3,(H,29,32)
InChIKeyMJOKKRUAZJNGKK-UHFFFAOYSA-N
XLogP4.26
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 72700302) is N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(C3CCC(O)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is MJOKKRUAZJNGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-13-18(12-28-30(13)20-9-4-15(10-27-20)22(23,24)25)21(32)29-16-5-8-19(26-11-16)14-2-6-17(31)7-3-14/h4-5,8-12,14,17,31H,2-3,6-7H2,1H3,(H,29,32).
What are the key properties of N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-hydroxycyclohexyl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 72700302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).