4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine

C16H29ClN4 — CID 79113863

IUPAC4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
SMILESCCc1nn(CC)c(CN(CC)C2CCC(N)CC2)c1Cl
InChIInChI=1S/C16H29ClN4/c1-4-14-16(17)15(21(6-3)19-14)11-20(5-2)13-9-7-12(18)8-10-13/h12-13H,4-11,18H2,1-3H3
InChIKeyKVWAIPNDAZMCME-UHFFFAOYSA-N
MW312.89 g/mol
LogP3.21
Rot. Bonds6

About 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine

4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine (PubChem CID 79113863) has the molecular formula C16H29ClN4 and a molecular weight of 312.89 g/mol. Its IUPAC name is 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
PubChem CID79113863
Molecular FormulaC16H29ClN4
Molecular Weight312.89 g/mol
Exact Mass312.21
IUPAC Name4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
SMILESCCc1nn(CC)c(CN(CC)C2CCC(N)CC2)c1Cl
InChIInChI=1S/C16H29ClN4/c1-4-14-16(17)15(21(6-3)19-14)11-20(5-2)13-9-7-12(18)8-10-13/h12-13H,4-11,18H2,1-3H3
InChIKeyKVWAIPNDAZMCME-UHFFFAOYSA-N
XLogP3.21
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine (CID 79113863) is 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine is CCc1nn(CC)c(CN(CC)C2CCC(N)CC2)c1Cl.
What is the InChIKey of 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
The InChIKey is KVWAIPNDAZMCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN4/c1-4-14-16(17)15(21(6-3)19-14)11-20(5-2)13-9-7-12(18)8-10-13/h12-13H,4-11,18H2,1-3H3.
What are the key properties of 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine?
4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine has a molecular weight of 312.89 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine is sourced from PubChem (CID 79113863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).