3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide

C16H12ClF4N5O — CID 19539553

IUPAC3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESO=C(CCn1cc(Cl)cn1)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1
InChIInChI=1S/C16H12ClF4N5O/c17-9-4-22-25(6-9)2-1-14(27)24-10-5-23-26(7-10)8-11-12(18)3-13(19)16(21)15(11)20/h3-7H,1-2,8H2,(H,24,27)
InChIKeyHBMPVFRBFUSLLX-UHFFFAOYSA-N
MW401.75 g/mol
LogP3.37
Rot. Bonds6

About 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide

3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (PubChem CID 19539553) has the molecular formula C16H12ClF4N5O and a molecular weight of 401.75 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
PubChem CID19539553
Molecular FormulaC16H12ClF4N5O
Molecular Weight401.75 g/mol
Exact Mass401.07
IUPAC Name3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
SMILESO=C(CCn1cc(Cl)cn1)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1
InChIInChI=1S/C16H12ClF4N5O/c17-9-4-22-25(6-9)2-1-14(27)24-10-5-23-26(7-10)8-11-12(18)3-13(19)16(21)15(11)20/h3-7H,1-2,8H2,(H,24,27)
InChIKeyHBMPVFRBFUSLLX-UHFFFAOYSA-N
XLogP3.37
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19410011
3-(4-iodo-5-methylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19552086
3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19539860
4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476990
3-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568102
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19517511
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343653
2,5-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19407997
N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19440184
3,4-dimethoxy-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19408001
3-(4-bromopyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19395555
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19549537

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide (CID 19539553) is 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is O=C(CCn1cc(Cl)cn1)Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
The InChIKey is HBMPVFRBFUSLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N5O/c17-9-4-22-25(6-9)2-1-14(27)24-10-5-23-26(7-10)8-11-12(18)3-13(19)16(21)15(11)20/h3-7H,1-2,8H2,(H,24,27).
What are the key properties of 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide?
3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide has a molecular weight of 401.75 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 19539553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).