1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine

C16H29ClN4 — CID 79051152

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(NC)C(C)(C)N1CCCC1
InChIInChI=1S/C16H29ClN4/c1-6-21-13(15(17)12(2)19-21)11-14(18-5)16(3,4)20-9-7-8-10-20/h14,18H,6-11H2,1-5H3
InChIKeyUPIUUSWLTJWSNX-UHFFFAOYSA-N
MW312.89 g/mol
LogP2.87
Rot. Bonds6

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine (PubChem CID 79051152) has the molecular formula C16H29ClN4 and a molecular weight of 312.89 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
PubChem CID79051152
Molecular FormulaC16H29ClN4
Molecular Weight312.89 g/mol
Exact Mass312.21
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(NC)C(C)(C)N1CCCC1
InChIInChI=1S/C16H29ClN4/c1-6-21-13(15(17)12(2)19-21)11-14(18-5)16(3,4)20-9-7-8-10-20/h14,18H,6-11H2,1-5H3
InChIKeyUPIUUSWLTJWSNX-UHFFFAOYSA-N
XLogP2.87
TPSA33.09 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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056546
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726552
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 104998740
4-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 81015787
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215626
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104998803
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 105160040
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660573
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546885
4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
CID 114211848
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
CID 116661541
N,3-dimethyl-1-(2-methyltetrazol-5-yl)-3-piperidin-1-ylbutan-2-amine
CID 107049800

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine (CID 79051152) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine is CCn1nc(C)c(Cl)c1CC(NC)C(C)(C)N1CCCC1.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine?
The InChIKey is UPIUUSWLTJWSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN4/c1-6-21-13(15(17)12(2)19-21)11-14(18-5)16(3,4)20-9-7-8-10-20/h14,18H,6-11H2,1-5H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine has a molecular weight of 312.89 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine is sourced from PubChem (CID 79051152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).