N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C15H24F3N5O — CID 146083360

IUPACN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCc1c(C(C)NC(=O)N2CCCN(CC(F)(F)F)CC2)cnn1C
InChIInChI=1S/C15H24F3N5O/c1-11(13-9-19-21(3)12(13)2)20-14(24)23-6-4-5-22(7-8-23)10-15(16,17)18/h9,11H,4-8,10H2,1-3H3,(H,20,24)
InChIKeyAQHATRLNQMMVOJ-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.07
Rot. Bonds3

About N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 146083360) has the molecular formula C15H24F3N5O and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID146083360
Molecular FormulaC15H24F3N5O
Molecular Weight347.39 g/mol
Exact Mass347.19
IUPAC NameN-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCc1c(C(C)NC(=O)N2CCCN(CC(F)(F)F)CC2)cnn1C
InChIInChI=1S/C15H24F3N5O/c1-11(13-9-19-21(3)12(13)2)20-14(24)23-6-4-5-22(7-8-23)10-15(16,17)18/h9,11H,4-8,10H2,1-3H3,(H,20,24)
InChIKeyAQHATRLNQMMVOJ-UHFFFAOYSA-N
XLogP2.07
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 4121012
4-cyclopentyl-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]piperazine-1-carboxamide
CID 53499020
1-(2,2-Difluoroethyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea
CID 56825755
N-[2-(1,5-Dimethylpyrazol-4-YL)ethyl]-3,5-dimethylazepane-1-carboxamide
CID 71910881
1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea
CID 95572691
2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]amino]-N,N-bis(prop-2-enyl)acetamide
CID 97258467
1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 99621906
1-(cyclobutylmethyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-propan-2-ylurea
CID 99838721
N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-4-propyl-1,4-diazepane-1-carboxamide
CID 129560946
N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 4771845
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,2-trifluoroacetamide
CID 19462907
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19462908

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 146083360) is N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is Cc1c(C(C)NC(=O)N2CCCN(CC(F)(F)F)CC2)cnn1C.
What is the InChIKey of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is AQHATRLNQMMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O/c1-11(13-9-19-21(3)12(13)2)20-14(24)23-6-4-5-22(7-8-23)10-15(16,17)18/h9,11H,4-8,10H2,1-3H3,(H,20,24).
What are the key properties of N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 146083360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).