N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide

C16H18ClF3N6O3 — CID 4770369

IUPACN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C16H18ClF3N6O3/c17-13-14(10-2-3-10)25(23-15(13)16(18,19)20)7-1-6-21-12(27)5-9-24-8-4-11(22-24)26(28)29/h4,8,10H,1-3,5-7,9H2,(H,21,27)
InChIKeyGYQBKOKBVRVJGQ-UHFFFAOYSA-N
MW434.81 g/mol
LogP3.13
Rot. Bonds9

About N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 4770369) has the molecular formula C16H18ClF3N6O3 and a molecular weight of 434.81 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID4770369
Molecular FormulaC16H18ClF3N6O3
Molecular Weight434.81 g/mol
Exact Mass434.11
IUPAC NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C16H18ClF3N6O3/c17-13-14(10-2-3-10)25(23-15(13)16(18,19)20)7-1-6-21-12(27)5-9-24-8-4-11(22-24)26(28)29/h4,8,10H,1-3,5-7,9H2,(H,21,27)
InChIKeyGYQBKOKBVRVJGQ-UHFFFAOYSA-N
XLogP3.13
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 4770840
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-(4-nitro-1H-pyrazol-1-yl)ethyl]acetamide
CID 4768712
N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-3-(3-nitro-1H-pyrazol-1-yl)propanamide
CID 4769698
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-(4-nitro-1H-pyrazol-1-yl)ethyl]propanamide
CID 4772786
3-(4-chloro-3-nitro-1H-pyrazol-1-yl)-N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}propanamide
CID 4770279
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 4770685
3-(4-chloro-3-nitro-1H-pyrazol-1-yl)-N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}propanamide
CID 17024385
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281783
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283142
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283176
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide
CID 19323798
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19324013

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide (CID 4770369) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide is O=C(CCn1ccc([N+](=O)[O-])n1)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is GYQBKOKBVRVJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6O3/c17-13-14(10-2-3-10)25(23-15(13)16(18,19)20)7-1-6-21-12(27)5-9-24-8-4-11(22-24)26(28)29/h4,8,10H,1-3,5-7,9H2,(H,21,27).
What are the key properties of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide?
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 434.81 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4770369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).