(4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C16H23F3N4O — CID 70739639

IUPAC(4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C16H23F3N4O/c17-16(18,19)14-11-13(20-21-14)15(24)23-8-4-7-22(9-10-23)12-5-2-1-3-6-12/h11-12H,1-10H2,(H,20,21)
InChIKeyLVZHYUQBIAFSGL-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.91
Rot. Bonds2

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

(4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 70739639) has the molecular formula C16H23F3N4O and a molecular weight of 344.38 g/mol. Its IUPAC name is (4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID70739639
Molecular FormulaC16H23F3N4O
Molecular Weight344.38 g/mol
Exact Mass344.18
IUPAC Name(4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C16H23F3N4O/c17-16(18,19)14-11-13(20-21-14)15(24)23-8-4-7-22(9-10-23)12-5-2-1-3-6-12/h11-12H,1-10H2,(H,20,21)
InChIKeyLVZHYUQBIAFSGL-UHFFFAOYSA-N
XLogP2.91
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 852807
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CID 25130209
N,N-dimethyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 1229878
1-Ethyl-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazine
CID 53017422
N-(2-oxo-3-azepanyl)-3-propyl-1H-pyrazole-5-carboxamide
CID 70740073
(4-fluoropiperidin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 172435434
3-Methyl-N-(propan-2-YL)-1H-pyrazole-5-carboxamide
CID 53017378
4-(cyclopropylmethyl)-3-isopropyl-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepan-5-one
CID 56871974
5-ethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
CID 40053012
7-methyl-2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one
CID 45221437
2-methyl-8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decane
CID 50963479
N-(3-amino-3-oxopropyl)-N-isopropyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 56706886

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 70739639) is (4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(C(F)(F)F)[nH]n1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is LVZHYUQBIAFSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O/c17-16(18,19)14-11-13(20-21-14)15(24)23-8-4-7-22(9-10-23)12-5-2-1-3-6-12/h11-12H,1-10H2,(H,20,21).
What are the key properties of (4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
(4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 344.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1,4-diazepan-1-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 70739639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).