4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine

C12H22ClN3 — CID 81012559

IUPAC4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine
SMILESCCc1nn(C)c(CC(C)CCNC)c1Cl
InChIInChI=1S/C12H22ClN3/c1-5-10-12(13)11(16(4)15-10)8-9(2)6-7-14-3/h9,14H,5-8H2,1-4H3
InChIKeyOWGLDMNDCFGVHM-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.42
Rot. Bonds6

About 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine

4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine (PubChem CID 81012559) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine
PubChem CID81012559
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine
SMILESCCc1nn(C)c(CC(C)CCNC)c1Cl
InChIInChI=1S/C12H22ClN3/c1-5-10-12(13)11(16(4)15-10)8-9(2)6-7-14-3/h9,14H,5-8H2,1-4H3
InChIKeyOWGLDMNDCFGVHM-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-propan-2-ylhexan-2-amine
CID 79413022
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-4-methylhexan-2-amine
CID 104998438
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 79952752
4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346379
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81019761
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-(2-methylpropoxy)methanamine
CID 82714391
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine
CID 105159803
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N,2,3-trimethylbutan-1-amine
CID 83159740
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
CID 83143178
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-5,5,5-trifluoro-N-propylpentan-2-amine
CID 79959281
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-N-propylhexan-2-amine
CID 116719549

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine?
The IUPAC name of 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine (CID 81012559) is 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine?
The canonical SMILES for 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine is CCc1nn(C)c(CC(C)CCNC)c1Cl.
What is the InChIKey of 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine?
The InChIKey is OWGLDMNDCFGVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-5-10-12(13)11(16(4)15-10)8-9(2)6-7-14-3/h9,14H,5-8H2,1-4H3.
What are the key properties of 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine?
4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine has a molecular weight of 243.78 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 81012559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).