[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone

C19H21F3N4O — CID 119414315

IUPAC[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1)N1CCCNCC1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)14-3-1-4-15(11-14)26-17(13-5-6-13)16(12-24-26)18(27)25-9-2-7-23-8-10-25/h1,3-4,11-13,23H,2,5-10H2
InChIKeyQIPGQLIIVXWKJP-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.20
Rot. Bonds3

About [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone

[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 119414315) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID119414315
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1)N1CCCNCC1
InChIInChI=1S/C19H21F3N4O/c20-19(21,22)14-3-1-4-15(11-14)26-17(13-5-6-13)16(12-24-26)18(27)25-9-2-7-23-8-10-25/h1,3-4,11-13,23H,2,5-10H2
InChIKeyQIPGQLIIVXWKJP-UHFFFAOYSA-N
XLogP3.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576441
5-cyclopropyl-N-piperidin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119385987
2-[4-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55606693
3-[1-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46546863
(3-anilinopyrrolidin-1-yl)-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 56503058
5-cyclopropyl-N-(piperidin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119460053
N,5-dicyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51077946
2-[4-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55607525
[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402776
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea
CID 86835873
5-cyclopropyl-N-methyl-N-pyrrolidin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119550146

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone (CID 119414315) is [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone is O=C(c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1)N1CCCNCC1.
What is the InChIKey of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is QIPGQLIIVXWKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c20-19(21,22)14-3-1-4-15(11-14)26-17(13-5-6-13)16(12-24-26)18(27)25-9-2-7-23-8-10-25/h1,3-4,11-13,23H,2,5-10H2.
What are the key properties of [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone?
[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 378.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 119414315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).