N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide

C17H17ClFN5O — CID 19537030

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide
SMILESCc1ccn(C(C)C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)n1
InChIInChI=1S/C17H17ClFN5O/c1-11-5-8-24(21-11)12(2)17(25)20-16-6-7-23(22-16)10-13-3-4-14(19)9-15(13)18/h3-9,12H,10H2,1-2H3,(H,20,22,25)
InChIKeyDMXVLUDDFFZHNE-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.43
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide (PubChem CID 19537030) has the molecular formula C17H17ClFN5O and a molecular weight of 361.81 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide
PubChem CID19537030
Molecular FormulaC17H17ClFN5O
Molecular Weight361.81 g/mol
Exact Mass361.11
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide
SMILESCc1ccn(C(C)C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)n1
InChIInChI=1S/C17H17ClFN5O/c1-11-5-8-24(21-11)12(2)17(25)20-16-6-7-23(22-16)10-13-3-4-14(19)9-15(13)18/h3-9,12H,10H2,1-2H3,(H,20,22,25)
InChIKeyDMXVLUDDFFZHNE-UHFFFAOYSA-N
XLogP3.43
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.43
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]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide (CID 19537030) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide is Cc1ccn(C(C)C(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)n1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide?
The InChIKey is DMXVLUDDFFZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O/c1-11-5-8-24(21-11)12(2)17(25)20-16-6-7-23(22-16)10-13-3-4-14(19)9-15(13)18/h3-9,12H,10H2,1-2H3,(H,20,22,25).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 361.81 g/mol, XLogP of 3.43, 5 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]pyrazol-3-yl]-2-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19537030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).