2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide

C19H20ClF3N4O5 — CID 19531704

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESCC(C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C19H20ClF3N4O5/c1-9(26-15(10-2-3-10)14(20)17(25-26)19(21,22)23)18(30)24-13(8-28)16(29)11-4-6-12(7-5-11)27(31)32/h4-7,9-10,13,16,28-29H,2-3,8H2,1H3,(H,24,30)
InChIKeyLIEHMQNWPOGRMF-UHFFFAOYSA-N
MW476.84 g/mol
LogP3.11
Rot. Bonds8

About 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (PubChem CID 19531704) has the molecular formula C19H20ClF3N4O5 and a molecular weight of 476.84 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
PubChem CID19531704
Molecular FormulaC19H20ClF3N4O5
Molecular Weight476.84 g/mol
Exact Mass476.11
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
SMILESCC(C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C19H20ClF3N4O5/c1-9(26-15(10-2-3-10)14(20)17(25-26)19(21,22)23)18(30)24-13(8-28)16(29)11-4-6-12(7-5-11)27(31)32/h4-7,9-10,13,16,28-29H,2-3,8H2,1H3,(H,24,30)
InChIKeyLIEHMQNWPOGRMF-UHFFFAOYSA-N
XLogP3.11
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.84
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19535135
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19535865
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19531579
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,6-dichlorophenyl)propanamide
CID 19535247
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19535220
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 19530338
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-methylpyrazol-5-yl)propanamide
CID 19531741

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide (CID 19531704) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is CC(C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)n1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
The InChIKey is LIEHMQNWPOGRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O5/c1-9(26-15(10-2-3-10)14(20)17(25-26)19(21,22)23)18(30)24-13(8-28)16(29)11-4-6-12(7-5-11)27(31)32/h4-7,9-10,13,16,28-29H,2-3,8H2,1H3,(H,24,30).
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide has a molecular weight of 476.84 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide is sourced from PubChem (CID 19531704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).