N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

C20H22F3N5O2 — CID 78880152

IUPACN-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C20H22F3N5O2/c1-12-18(13(2)28(3)27-12)16-8-17(26-25-16)19(29)24-9-14-4-6-15(7-5-14)10-30-11-20(21,22)23/h4-8H,9-11H2,1-3H3,(H,24,29)(H,25,26)
InChIKeyISRAJZDYVXWZIT-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.44
Rot. Bonds7

About N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (PubChem CID 78880152) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
PubChem CID78880152
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC NameN-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C20H22F3N5O2/c1-12-18(13(2)28(3)27-12)16-8-17(26-25-16)19(29)24-9-14-4-6-15(7-5-14)10-30-11-20(21,22)23/h4-8H,9-11H2,1-3H3,(H,24,29)(H,25,26)
InChIKeyISRAJZDYVXWZIT-UHFFFAOYSA-N
XLogP3.44
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (CID 78880152) is N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is Cc1nn(C)c(C)c1-c1cc(C(=O)NCc2ccc(COCC(F)(F)F)cc2)[nH]n1.
What is the InChIKey of N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is ISRAJZDYVXWZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-12-18(13(2)28(3)27-12)16-8-17(26-25-16)19(29)24-9-14-4-6-15(7-5-14)10-30-11-20(21,22)23/h4-8H,9-11H2,1-3H3,(H,24,29)(H,25,26).
What are the key properties of N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 78880152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).