1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine

C13H21Cl2N3 — CID 115455672

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
SMILESCCc1nn(CC)c(CNCC2(CCl)CC2)c1Cl
InChIInChI=1S/C13H21Cl2N3/c1-3-10-12(15)11(18(4-2)17-10)7-16-9-13(8-14)5-6-13/h16H,3-9H2,1-2H3
InChIKeyKDSHWXJIANFBCF-UHFFFAOYSA-N
MW290.24 g/mol
LogP3.23
Rot. Bonds7

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine

1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine (PubChem CID 115455672) has the molecular formula C13H21Cl2N3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
PubChem CID115455672
Molecular FormulaC13H21Cl2N3
Molecular Weight290.24 g/mol
Exact Mass289.11
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
SMILESCCc1nn(CC)c(CNCC2(CCl)CC2)c1Cl
InChIInChI=1S/C13H21Cl2N3/c1-3-10-12(15)11(18(4-2)17-10)7-16-9-13(8-14)5-6-13/h16H,3-9H2,1-2H3
InChIKeyKDSHWXJIANFBCF-UHFFFAOYSA-N
XLogP3.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]methyl]cyclohexyl]methanol
CID 103966491
4-chloro-5-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole
CID 66036687
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186716
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-ethyl-1,2,4-triazol-3-yl)methanamine
CID 115455596
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79870634
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
CID 107815099
5-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 114147580
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(2-chloroethyl)pentan-1-amine
CID 106117116
4-chloro-5-[[1-(1-chloroethyl)cyclopropyl]methyl]-1,3-diethylpyrazole
CID 106798368
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine
CID 66395041
methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776204

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine (CID 115455672) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine is CCc1nn(CC)c(CNCC2(CCl)CC2)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The InChIKey is KDSHWXJIANFBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl2N3/c1-3-10-12(15)11(18(4-2)17-10)7-16-9-13(8-14)5-6-13/h16H,3-9H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine has a molecular weight of 290.24 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine is sourced from PubChem (CID 115455672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).