1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine

C16H30ClN3O — CID 105159851

IUPAC1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine
SMILESCCCNC(CCOCCC)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C16H30ClN3O/c1-5-9-18-13(8-11-21-10-6-2)12-15-16(17)14(7-3)19-20(15)4/h13,18H,5-12H2,1-4H3
InChIKeyFJRPLJHWOOAMPB-UHFFFAOYSA-N
MW315.89 g/mol
LogP3.36
Rot. Bonds11

About 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine (PubChem CID 105159851) has the molecular formula C16H30ClN3O and a molecular weight of 315.89 g/mol. Its IUPAC name is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine
PubChem CID105159851
Molecular FormulaC16H30ClN3O
Molecular Weight315.89 g/mol
Exact Mass315.21
IUPAC Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine
SMILESCCCNC(CCOCCC)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C16H30ClN3O/c1-5-9-18-13(8-11-21-10-6-2)12-15-16(17)14(7-3)19-20(15)4/h13,18H,5-12H2,1-4H3
InChIKeyFJRPLJHWOOAMPB-UHFFFAOYSA-N
XLogP3.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-propoxybutan-2-amine
CID 105159803
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-5,5,5-trifluoro-N-propylpentan-2-amine
CID 79959281
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105158790
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-N-propylhexan-2-amine
CID 116719549
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropyl-N-propylbutan-2-amine
CID 104998602
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylpentan-2-amine
CID 116758165
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927690
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-(2-methoxyethoxy)butan-2-amine
CID 102927949
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)-3-N,3-N,3-trimethyl-2-N-propylbutane-2,3-diamine
CID 79047262
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxy-N-ethylbutan-2-amine
CID 105157642
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propylnonan-2-amine
CID 104996645

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine?
The IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine (CID 105159851) is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine.
What is the SMILES notation for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine?
The canonical SMILES for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine is CCCNC(CCOCCC)Cc1c(Cl)c(CC)nn1C.
What is the InChIKey of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine?
The InChIKey is FJRPLJHWOOAMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClN3O/c1-5-9-18-13(8-11-21-10-6-2)12-15-16(17)14(7-3)19-20(15)4/h13,18H,5-12H2,1-4H3.
What are the key properties of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine?
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine has a molecular weight of 315.89 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine is sourced from PubChem (CID 105159851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).