N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C13H20F3N5O — CID 154737640

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCc1[nH]ncc1CNC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H20F3N5O/c1-10-11(8-18-19-10)7-17-12(22)21-4-2-3-20(5-6-21)9-13(14,15)16/h8H,2-7,9H2,1H3,(H,17,22)(H,18,19)
InChIKeyUPZUWWJTOPMOPK-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.50
Rot. Bonds3

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 154737640) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID154737640
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCc1[nH]ncc1CNC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H20F3N5O/c1-10-11(8-18-19-10)7-17-12(22)21-4-2-3-20(5-6-21)9-13(14,15)16/h8H,2-7,9H2,1H3,(H,17,22)(H,18,19)
InChIKeyUPZUWWJTOPMOPK-UHFFFAOYSA-N
XLogP1.50
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 154737640) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is Cc1[nH]ncc1CNC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is UPZUWWJTOPMOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-10-11(8-18-19-10)7-17-12(22)21-4-2-3-20(5-6-21)9-13(14,15)16/h8H,2-7,9H2,1H3,(H,17,22)(H,18,19).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 319.33 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 154737640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).