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

C18H23ClF3N5O — CID 71790548

IUPAC4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C18H22F3N5O.ClH/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);1H
InChIKeyGYRLPEIVSSLVMW-UHFFFAOYSA-N
MW417.86 g/mol
LogP3.56
Rot. Bonds4

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

4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride (PubChem CID 71790548) has the molecular formula C18H23ClF3N5O and a molecular weight of 417.86 g/mol. Its IUPAC name is 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride
PubChem CID71790548
Molecular FormulaC18H23ClF3N5O
Molecular Weight417.86 g/mol
Exact Mass417.15
IUPAC Name4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCN(CCn2cccn2)CC1
InChIInChI=1S/C18H22F3N5O.ClH/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);1H
InChIKeyGYRLPEIVSSLVMW-UHFFFAOYSA-N
XLogP3.56
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 53.56
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;hydrochloride?
The IUPAC name of 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride (CID 71790548) is 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is GYRLPEIVSSLVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O.ClH/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);1H.
What are the key properties of 4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride?
4-(2-pyrazol-1-ylethyl)-N-[4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide;hydrochloride has a molecular weight of 417.86 g/mol, XLogP of 3.56, 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;hydrochloride is sourced from PubChem (CID 71790548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).