N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide

C13H18F2N4O2 — CID 75500616

IUPACN-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCNC(=O)C1CCC(F)(F)CC1)c1ccn[nH]1
InChIInChI=1S/C13H18F2N4O2/c14-13(15)4-1-9(2-5-13)11(20)16-7-8-17-12(21)10-3-6-18-19-10/h3,6,9H,1-2,4-5,7-8H2,(H,16,20)(H,17,21)(H,18,19)
InChIKeyKSLPSMJSZNZBOT-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.08
Rot. Bonds5

About N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide

N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 75500616) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID75500616
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC NameN-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCNC(=O)C1CCC(F)(F)CC1)c1ccn[nH]1
InChIInChI=1S/C13H18F2N4O2/c14-13(15)4-1-9(2-5-13)11(20)16-7-8-17-12(21)10-3-6-18-19-10/h3,6,9H,1-2,4-5,7-8H2,(H,16,20)(H,17,21)(H,18,19)
InChIKeyKSLPSMJSZNZBOT-UHFFFAOYSA-N
XLogP1.08
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide (CID 75500616) is N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide is O=C(NCCNC(=O)C1CCC(F)(F)CC1)c1ccn[nH]1.
What is the InChIKey of N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KSLPSMJSZNZBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2/c14-13(15)4-1-9(2-5-13)11(20)16-7-8-17-12(21)10-3-6-18-19-10/h3,6,9H,1-2,4-5,7-8H2,(H,16,20)(H,17,21)(H,18,19).
What are the key properties of N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide?
N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 300.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 75500616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).