4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide

C20H24ClN5O2 — CID 5431566

IUPAC4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C20H24ClN5O2/c1-12(23-24-20(28)18-17(21)13(2)25-26(18)3)15-9-6-10-16(11-15)22-19(27)14-7-4-5-8-14/h6,9-11,14H,4-5,7-8H2,1-3H3,(H,22,27)(H,24,28)/b23-12+
InChIKeyYTFPNGRCPZNEBV-FSJBWODESA-N
MW401.90 g/mol
LogP3.66
Rot. Bonds5

About 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 5431566) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID5431566
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C20H24ClN5O2/c1-12(23-24-20(28)18-17(21)13(2)25-26(18)3)15-9-6-10-16(11-15)22-19(27)14-7-4-5-8-14/h6,9-11,14H,4-5,7-8H2,1-3H3,(H,22,27)(H,24,28)/b23-12+
InChIKeyYTFPNGRCPZNEBV-FSJBWODESA-N
XLogP3.66
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide (CID 5431566) is 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)C2CCCC2)c1.
What is the InChIKey of 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is YTFPNGRCPZNEBV-FSJBWODESA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-12(23-24-20(28)18-17(21)13(2)25-26(18)3)15-9-6-10-16(11-15)22-19(27)14-7-4-5-8-14/h6,9-11,14H,4-5,7-8H2,1-3H3,(H,22,27)(H,24,28)/b23-12+.
What are the key properties of 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 401.90 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 5431566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).