1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one

C19H23ClN4O — CID 26340220

IUPAC1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cn[nH]c2-c2ccc(Cl)cc2)CCN1CC1CC1
InChIInChI=1S/C19H23ClN4O/c20-17-5-3-15(4-6-17)19-16(11-21-22-19)13-23-8-7-18(25)24(10-9-23)12-14-1-2-14/h3-6,11,14H,1-2,7-10,12-13H2,(H,21,22)
InChIKeyOJUDFGIYAUELAE-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.17
Rot. Bonds5

About 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one

1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one (PubChem CID 26340220) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one
PubChem CID26340220
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cn[nH]c2-c2ccc(Cl)cc2)CCN1CC1CC1
InChIInChI=1S/C19H23ClN4O/c20-17-5-3-15(4-6-17)19-16(11-21-22-19)13-23-8-7-18(25)24(10-9-23)12-14-1-2-14/h3-6,11,14H,1-2,7-10,12-13H2,(H,21,22)
InChIKeyOJUDFGIYAUELAE-UHFFFAOYSA-N
XLogP3.17
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one (CID 26340220) is 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one is O=C1CCN(Cc2cn[nH]c2-c2ccc(Cl)cc2)CCN1CC1CC1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one?
The InChIKey is OJUDFGIYAUELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O/c20-17-5-3-15(4-6-17)19-16(11-21-22-19)13-23-8-7-18(25)24(10-9-23)12-14-1-2-14/h3-6,11,14H,1-2,7-10,12-13H2,(H,21,22).
What are the key properties of 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one?
1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one has a molecular weight of 358.87 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(cyclopropylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 26340220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).