1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane

C16H27ClN4 — CID 64778323

IUPAC1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane
SMILESClCCN1CCCN(Cc2ccn(C3CCCC3)n2)CC1
InChIInChI=1S/C16H27ClN4/c17-7-11-19-8-3-9-20(13-12-19)14-15-6-10-21(18-15)16-4-1-2-5-16/h6,10,16H,1-5,7-9,11-14H2
InChIKeyQYWXDLABBZCXCH-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.74
Rot. Bonds5

About 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane (PubChem CID 64778323) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane
PubChem CID64778323
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane
SMILESClCCN1CCCN(Cc2ccn(C3CCCC3)n2)CC1
InChIInChI=1S/C16H27ClN4/c17-7-11-19-8-3-9-20(13-12-19)14-15-6-10-21(18-15)16-4-1-2-5-16/h6,10,16H,1-5,7-9,11-14H2
InChIKeyQYWXDLABBZCXCH-UHFFFAOYSA-N
XLogP2.74
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 64801952
2-[4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanol
CID 64777495
4-[(1-cyclopentylpyrazol-3-yl)methyl]piperazine-1-sulfonamide
CID 75382047
3-chloro-1-[(1-cyclohexylpyrazol-3-yl)methyl]piperidine
CID 64779699
2-[4-[(1-cyclopentylpyrazol-3-yl)methyl]piperazin-1-yl]acetic acid
CID 64785188
1-[(1-cyclohexylpyrazol-3-yl)methyl]piperidine-4-carbaldehyde
CID 64776943
3-[[3-(chloromethyl)pyrrolidin-1-yl]methyl]-1-cyclohexylpyrazole
CID 64779907
(3S,4R)-1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79410698
3-(2-chloroethyl)-1-cyclohexylpyrazole
CID 130480552
1-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylpiperidin-4-ol
CID 81002641
(3S,4R)-1-[(1-cyclohexylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79410877
N-[1-[(1-cyclohexylpyrazol-3-yl)methyl]piperidin-4-ylidene]hydroxylamine
CID 64784735

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane (CID 64778323) is 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane is ClCCN1CCCN(Cc2ccn(C3CCCC3)n2)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane?
The InChIKey is QYWXDLABBZCXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c17-7-11-19-8-3-9-20(13-12-19)14-15-6-10-21(18-15)16-4-1-2-5-16/h6,10,16H,1-5,7-9,11-14H2.
What are the key properties of 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane has a molecular weight of 310.87 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64778323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).