(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

C20H27ClN4O — CID 70704384

IUPAC(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCCN(CCCc3ccccc3)CC2)c1Cl
InChIInChI=1S/C20H27ClN4O/c1-16-18(21)19(23(2)22-16)20(26)25-13-7-12-24(14-15-25)11-6-10-17-8-4-3-5-9-17/h3-5,8-9H,6-7,10-15H2,1-2H3
InChIKeyKFBDPBUHPFWBKN-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.16
Rot. Bonds5

About (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70704384) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
PubChem CID70704384
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCCN(CCCc3ccccc3)CC2)c1Cl
InChIInChI=1S/C20H27ClN4O/c1-16-18(21)19(23(2)22-16)20(26)25-13-7-12-24(14-15-25)11-6-10-17-8-4-3-5-9-17/h3-5,8-9H,6-7,10-15H2,1-2H3
InChIKeyKFBDPBUHPFWBKN-UHFFFAOYSA-N
XLogP3.16
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 4773706
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595
(2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone
CID 138381184
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 75449499
(4-chloro-1,3-dimethylpyrazol-5-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154568281
(4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 155944969
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70763389

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (CID 70704384) is (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is Cc1nn(C)c(C(=O)N2CCCN(CCCc3ccccc3)CC2)c1Cl.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KFBDPBUHPFWBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O/c1-16-18(21)19(23(2)22-16)20(26)25-13-7-12-24(14-15-25)11-6-10-17-8-4-3-5-9-17/h3-5,8-9H,6-7,10-15H2,1-2H3.
What are the key properties of (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 374.92 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70704384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).