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

C18H18ClF3N4O3 — CID 19323969

IUPACN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClF3N4O3/c1-10-9-12(5-6-13(10)26(28)29)17(27)23-7-2-8-25-15(11-3-4-11)14(19)16(24-25)18(20,21)22/h5-6,9,11H,2-4,7-8H2,1H3,(H,23,27)
InChIKeyLBHHDXPTUDFGRD-UHFFFAOYSA-N
MW430.81 g/mol
LogP4.47
Rot. Bonds7

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

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide (PubChem CID 19323969) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide
PubChem CID19323969
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC NameN-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClF3N4O3/c1-10-9-12(5-6-13(10)26(28)29)17(27)23-7-2-8-25-15(11-3-4-11)14(19)16(24-25)18(20,21)22/h5-6,9,11H,2-4,7-8H2,1H3,(H,23,27)
InChIKeyLBHHDXPTUDFGRD-UHFFFAOYSA-N
XLogP4.47
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3,4-diethoxybenzamide
CID 19323952
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19324103
4-chloro-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768806
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide
CID 19323958
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-methoxybenzamide
CID 19323971
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopropanecarboxamide
CID 19323953
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(2-chlorophenoxy)methyl]benzamide
CID 19323983
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19324203
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19324013
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-methylphenyl)thiourea
CID 19334424
4-chloro-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 19323932
3-[(3-bromophenoxy)methyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
CID 19324006

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide (CID 19323969) is N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCCCn2nc(C(F)(F)F)c(Cl)c2C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide?
The InChIKey is LBHHDXPTUDFGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-10-9-12(5-6-13(10)26(28)29)17(27)23-7-2-8-25-15(11-3-4-11)14(19)16(24-25)18(20,21)22/h5-6,9,11H,2-4,7-8H2,1H3,(H,23,27).
What are the key properties of N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide?
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-methyl-4-nitrobenzamide has a molecular weight of 430.81 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-4-nitrobenzamide is sourced from PubChem (CID 19323969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).