1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine

C12H22ClN3 — CID 114647517

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)C)c1c(Cl)cnn1C
InChIInChI=1S/C12H22ClN3/c1-5-6-14-11(7-9(2)3)12-10(13)8-15-16(12)4/h8-9,11,14H,5-7H2,1-4H3
InChIKeyDRDFKWKWKWFNHM-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.16
Rot. Bonds6

About 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine

1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine (PubChem CID 114647517) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
PubChem CID114647517
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
SMILESCCCNC(CC(C)C)c1c(Cl)cnn1C
InChIInChI=1S/C12H22ClN3/c1-5-6-14-11(7-9(2)3)12-10(13)8-15-16(12)4/h8-9,11,14H,5-7H2,1-4H3
InChIKeyDRDFKWKWKWFNHM-UHFFFAOYSA-N
XLogP3.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylpentan-1-amine
CID 105046660
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
1-(4-chloro-1-methylpyrazol-5-yl)-4-ethoxy-N-propylbutan-1-amine
CID 105186139
N-[2-(2-chloro-6-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 114650375
1-(4-chloro-1-methylpyrazol-5-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148778
N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 114648961
1-(4-chloro-1-methylpyrazol-5-yl)-2-methoxy-3-methyl-N-propylbutan-1-amine
CID 114661226
N-[1-(4-chloro-1-methylpyrazol-5-yl)-2-(2-fluorophenyl)sulfanylethyl]propan-1-amine
CID 114656036
N-[(4-chloro-1-methylpyrazol-5-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 114647242
1-(4-chloro-1-ethylpyrazol-5-yl)-3-methoxy-N-propylbutan-1-amine
CID 114660418
1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylhexan-1-amine
CID 105046403
N-[(4-chloro-1-methylpyrazol-5-yl)-(2-chlorophenyl)methyl]propan-1-amine
CID 114649321

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine (CID 114647517) is 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine is CCCNC(CC(C)C)c1c(Cl)cnn1C.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is DRDFKWKWKWFNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-5-6-14-11(7-9(2)3)12-10(13)8-15-16(12)4/h8-9,11,14H,5-7H2,1-4H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine?
1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine has a molecular weight of 243.78 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 114647517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).