N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide

C18H18Cl2FN5O — CID 19345660

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1)n1cc(Cl)cn1
InChIInChI=1S/C18H18Cl2FN5O/c1-3-16(26-10-13(19)8-22-26)18(27)23-17-6-11(2)25(24-17)9-12-4-5-14(21)7-15(12)20/h4-8,10,16H,3,9H2,1-2H3,(H,23,24,27)
InChIKeyCUKWVFFDMJBBML-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.47
Rot. Bonds6

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide (PubChem CID 19345660) has the molecular formula C18H18Cl2FN5O and a molecular weight of 410.28 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide
PubChem CID19345660
Molecular FormulaC18H18Cl2FN5O
Molecular Weight410.28 g/mol
Exact Mass409.09
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1)n1cc(Cl)cn1
InChIInChI=1S/C18H18Cl2FN5O/c1-3-16(26-10-13(19)8-22-26)18(27)23-17-6-11(2)25(24-17)9-12-4-5-14(21)7-15(12)20/h4-8,10,16H,3,9H2,1-2H3,(H,23,24,27)
InChIKeyCUKWVFFDMJBBML-UHFFFAOYSA-N
XLogP4.47
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide (CID 19345660) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide is CCC(C(=O)Nc1cc(C)n(Cc2ccc(F)cc2Cl)n1)n1cc(Cl)cn1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide?
The InChIKey is CUKWVFFDMJBBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN5O/c1-3-16(26-10-13(19)8-22-26)18(27)23-17-6-11(2)25(24-17)9-12-4-5-14(21)7-15(12)20/h4-8,10,16H,3,9H2,1-2H3,(H,23,24,27).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide has a molecular weight of 410.28 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide is sourced from PubChem (CID 19345660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).