1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol

C19H29N3O — CID 56560960

IUPAC1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol
SMILESCCC(CC)N(CC(O)Cn1cccn1)c1ccc(C)c(C)c1
InChIInChI=1S/C19H29N3O/c1-5-17(6-2)22(18-9-8-15(3)16(4)12-18)14-19(23)13-21-11-7-10-20-21/h7-12,17,19,23H,5-6,13-14H2,1-4H3
InChIKeyHAECOENUYBJRCF-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.56
Rot. Bonds8

About 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol

1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol (PubChem CID 56560960) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol
PubChem CID56560960
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol
SMILESCCC(CC)N(CC(O)Cn1cccn1)c1ccc(C)c(C)c1
InChIInChI=1S/C19H29N3O/c1-5-17(6-2)22(18-9-8-15(3)16(4)12-18)14-19(23)13-21-11-7-10-20-21/h7-12,17,19,23H,5-6,13-14H2,1-4H3
InChIKeyHAECOENUYBJRCF-UHFFFAOYSA-N
XLogP3.56
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol (CID 56560960) is 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol is CCC(CC)N(CC(O)Cn1cccn1)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is HAECOENUYBJRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-5-17(6-2)22(18-9-8-15(3)16(4)12-18)14-19(23)13-21-11-7-10-20-21/h7-12,17,19,23H,5-6,13-14H2,1-4H3.
What are the key properties of 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol?
1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 315.46 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-N-pentan-3-ylanilino)-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 56560960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).