4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

C18H22F3N5O — CID 71790549

IUPAC4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)15-3-5-16(6-4-15)23-17(27)25-9-2-8-24(11-13-25)12-14-26-10-1-7-22-26/h1,3-7,10H,2,8-9,11-14H2,(H,23,27)
InChIKeyYPBDRPDJJYPASW-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.14
Rot. Bonds4

About 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 71790549) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID71790549
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C18H22F3N5O/c19-18(20,21)15-3-5-16(6-4-15)23-17(27)25-9-2-8-24(11-13-25)12-14-26-10-1-7-22-26/h1,3-7,10H,2,8-9,11-14H2,(H,23,27)
InChIKeyYPBDRPDJJYPASW-UHFFFAOYSA-N
XLogP3.14
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide (CID 71790549) is 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(CCn2cccn2)CC1.
What is the InChIKey of 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is YPBDRPDJJYPASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c19-18(20,21)15-3-5-16(6-4-15)23-17(27)25-9-2-8-24(11-13-25)12-14-26-10-1-7-22-26/h1,3-7,10H,2,8-9,11-14H2,(H,23,27).
What are the key properties of 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide?
4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71790549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).