1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane

C22H26N4 — CID 11175409

IUPAC1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane
SMILESCN1CCCN(C(c2ccccc2)c2ccc(-c3cn[nH]c3)cc2)CC1
InChIInChI=1S/C22H26N4/c1-25-12-5-13-26(15-14-25)22(19-6-3-2-4-7-19)20-10-8-18(9-11-20)21-16-23-24-17-21/h2-4,6-11,16-17,22H,5,12-15H2,1H3,(H,23,24)
InChIKeyPVGMKLLGQDLGRJ-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.80
Rot. Bonds4

About 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane

1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane (PubChem CID 11175409) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane
PubChem CID11175409
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane
SMILESCN1CCCN(C(c2ccccc2)c2ccc(-c3cn[nH]c3)cc2)CC1
InChIInChI=1S/C22H26N4/c1-25-12-5-13-26(15-14-25)22(19-6-3-2-4-7-19)20-10-8-18(9-11-20)21-16-23-24-17-21/h2-4,6-11,16-17,22H,5,12-15H2,1H3,(H,23,24)
InChIKeyPVGMKLLGQDLGRJ-UHFFFAOYSA-N
XLogP3.80
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane (CID 11175409) is 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane is CN1CCCN(C(c2ccccc2)c2ccc(-c3cn[nH]c3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane?
The InChIKey is PVGMKLLGQDLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4/c1-25-12-5-13-26(15-14-25)22(19-6-3-2-4-7-19)20-10-8-18(9-11-20)21-16-23-24-17-21/h2-4,6-11,16-17,22H,5,12-15H2,1H3,(H,23,24).
What are the key properties of 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane?
1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane has a molecular weight of 346.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[phenyl-[4-(1H-pyrazol-4-yl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 11175409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).