N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine

C16H30ClN5 — CID 126803741

IUPACN-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
SMILESCCc1nn(C)c(Cl)c1CNCCCN1CCCN(C)CC1
InChIInChI=1S/C16H30ClN5/c1-4-15-14(16(17)21(3)19-15)13-18-7-5-9-22-10-6-8-20(2)11-12-22/h18H,4-13H2,1-3H3
InChIKeyOTYXQPOKNLZEMC-UHFFFAOYSA-N
MW327.90 g/mol
LogP1.75
Rot. Bonds7

About N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine

N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (PubChem CID 126803741) has the molecular formula C16H30ClN5 and a molecular weight of 327.90 g/mol. Its IUPAC name is N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
PubChem CID126803741
Molecular FormulaC16H30ClN5
Molecular Weight327.90 g/mol
Exact Mass327.22
IUPAC NameN-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
SMILESCCc1nn(C)c(Cl)c1CNCCCN1CCCN(C)CC1
InChIInChI=1S/C16H30ClN5/c1-4-15-14(16(17)21(3)19-15)13-18-7-5-9-22-10-6-8-20(2)11-12-22/h18H,4-13H2,1-3H3
InChIKeyOTYXQPOKNLZEMC-UHFFFAOYSA-N
XLogP1.75
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
The IUPAC name of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (CID 126803741) is N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine.
What is the SMILES notation for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
The canonical SMILES for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine is CCc1nn(C)c(Cl)c1CNCCCN1CCCN(C)CC1.
What is the InChIKey of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
The InChIKey is OTYXQPOKNLZEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClN5/c1-4-15-14(16(17)21(3)19-15)13-18-7-5-9-22-10-6-8-20(2)11-12-22/h18H,4-13H2,1-3H3.
What are the key properties of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine?
N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine has a molecular weight of 327.90 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine is sourced from PubChem (CID 126803741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).