3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide

C15H24ClN3O2 — CID 91943495

IUPAC3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)N[C@H](C)CCO)c1Cl
InChIInChI=1S/C15H24ClN3O2/c1-4-5-9-19-15(16)13(12(3)18-19)6-7-14(21)17-11(2)8-10-20/h6-7,11,20H,4-5,8-10H2,1-3H3,(H,17,21)/t11-/m1/s1
InChIKeyFPJBYXADNVEBBO-LLVKDONJSA-N
MW313.83 g/mol
LogP2.55
Rot. Bonds8

About 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide (PubChem CID 91943495) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
PubChem CID91943495
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)N[C@H](C)CCO)c1Cl
InChIInChI=1S/C15H24ClN3O2/c1-4-5-9-19-15(16)13(12(3)18-19)6-7-14(21)17-11(2)8-10-20/h6-7,11,20H,4-5,8-10H2,1-3H3,(H,17,21)/t11-/m1/s1
InChIKeyFPJBYXADNVEBBO-LLVKDONJSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide?
The IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide (CID 91943495) is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide is CCCCn1nc(C)c(C=CC(=O)N[C@H](C)CCO)c1Cl.
What is the InChIKey of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide?
The InChIKey is FPJBYXADNVEBBO-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-4-5-9-19-15(16)13(12(3)18-19)6-7-14(21)17-11(2)8-10-20/h6-7,11,20H,4-5,8-10H2,1-3H3,(H,17,21)/t11-/m1/s1.
What are the key properties of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide?
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide has a molecular weight of 313.83 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide is sourced from PubChem (CID 91943495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).