N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C14H22F3N5O — CID 71868113

IUPACN-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(CC(F)(F)F)CC1)c1cnn(C)c1
InChIInChI=1S/C14H22F3N5O/c1-11(12-8-18-20(2)9-12)19-13(23)22-5-3-4-21(6-7-22)10-14(15,16)17/h8-9,11H,3-7,10H2,1-2H3,(H,19,23)
InChIKeyNCBMVLHLKDOJOR-UHFFFAOYSA-N
MW333.36 g/mol
LogP1.76
Rot. Bonds3

About N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 71868113) has the molecular formula C14H22F3N5O and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID71868113
Molecular FormulaC14H22F3N5O
Molecular Weight333.36 g/mol
Exact Mass333.18
IUPAC NameN-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(NC(=O)N1CCCN(CC(F)(F)F)CC1)c1cnn(C)c1
InChIInChI=1S/C14H22F3N5O/c1-11(12-8-18-20(2)9-12)19-13(23)22-5-3-4-21(6-7-22)10-14(15,16)17/h8-9,11H,3-7,10H2,1-2H3,(H,19,23)
InChIKeyNCBMVLHLKDOJOR-UHFFFAOYSA-N
XLogP1.76
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 146083360
4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 78888469
N-[(2R)-4-methylpentan-2-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 97240768
N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112832051
N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
CID 75375373
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289027
2-[(4-ethylpiperazine-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289072
3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62969872
1-ethyl-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-1-(2,2,2-trifluoroethyl)urea
CID 126440506
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
3,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 45147216
(2S)-2-(hydroxymethyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 111507028

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 71868113) is N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(NC(=O)N1CCCN(CC(F)(F)F)CC1)c1cnn(C)c1.
What is the InChIKey of N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NCBMVLHLKDOJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O/c1-11(12-8-18-20(2)9-12)19-13(23)22-5-3-4-21(6-7-22)10-14(15,16)17/h8-9,11H,3-7,10H2,1-2H3,(H,19,23).
What are the key properties of N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 333.36 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71868113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).