N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

C17H18FN5O3 — CID 74242122

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESCN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)C1CCC(=O)NC(=O)N1
InChIInChI=1S/C17H18FN5O3/c1-23(16(25)13-6-7-14(24)21-17(26)20-13)9-11-8-19-22-15(11)10-2-4-12(18)5-3-10/h2-5,8,13H,6-7,9H2,1H3,(H,19,22)(H2,20,21,24,26)
InChIKeyMRMSTEUUFISRBM-UHFFFAOYSA-N
MW359.36 g/mol
LogP1.16
Rot. Bonds4

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide (PubChem CID 74242122) has the molecular formula C17H18FN5O3 and a molecular weight of 359.36 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
PubChem CID74242122
Molecular FormulaC17H18FN5O3
Molecular Weight359.36 g/mol
Exact Mass359.14
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESCN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)C1CCC(=O)NC(=O)N1
InChIInChI=1S/C17H18FN5O3/c1-23(16(25)13-6-7-14(24)21-17(26)20-13)9-11-8-19-22-15(11)10-2-4-12(18)5-3-10/h2-5,8,13H,6-7,9H2,1H3,(H,19,22)(H2,20,21,24,26)
InChIKeyMRMSTEUUFISRBM-UHFFFAOYSA-N
XLogP1.16
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide (CID 74242122) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide is CN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)C1CCC(=O)NC(=O)N1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide?
The InChIKey is MRMSTEUUFISRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3/c1-23(16(25)13-6-7-14(24)21-17(26)20-13)9-11-8-19-22-15(11)10-2-4-12(18)5-3-10/h2-5,8,13H,6-7,9H2,1H3,(H,19,22)(H2,20,21,24,26).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide has a molecular weight of 359.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 74242122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).