N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

C22H16F6N6O — CID 147814729

IUPACN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
SMILESC[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)n[nH]2)cn1
InChIInChI=1S/C22H16F6N6O/c1-12(15-6-5-13(21(23,24)25)8-16(15)22(26,27)28)34-11-14(10-30-34)31-20(35)19-9-18(32-33-19)17-4-2-3-7-29-17/h2-12H,1H3,(H,31,35)(H,32,33)/t12-/m1/s1
InChIKeyHOBLFVHMYZPZMR-GFCCVEGCSA-N
MW494.40 g/mol
LogP5.57
Rot. Bonds5

About N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 147814729) has the molecular formula C22H16F6N6O and a molecular weight of 494.40 g/mol. Its IUPAC name is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
PubChem CID147814729
Molecular FormulaC22H16F6N6O
Molecular Weight494.40 g/mol
Exact Mass494.13
IUPAC NameN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
SMILESC[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)n[nH]2)cn1
InChIInChI=1S/C22H16F6N6O/c1-12(15-6-5-13(21(23,24)25)8-16(15)22(26,27)28)34-11-14(10-30-34)31-20(35)19-9-18(32-33-19)17-4-2-3-7-29-17/h2-12H,1H3,(H,31,35)(H,32,33)/t12-/m1/s1
InChIKeyHOBLFVHMYZPZMR-GFCCVEGCSA-N
XLogP5.57
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide (CID 147814729) is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide is C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccccn3)n[nH]2)cn1.
What is the InChIKey of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is HOBLFVHMYZPZMR-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16F6N6O/c1-12(15-6-5-13(21(23,24)25)8-16(15)22(26,27)28)34-11-14(10-30-34)31-20(35)19-9-18(32-33-19)17-4-2-3-7-29-17/h2-12H,1H3,(H,31,35)(H,32,33)/t12-/m1/s1.
What are the key properties of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide?
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 494.40 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 147814729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).