N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C17H15ClFN5O — CID 3300539

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(C=CC(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C17H15ClFN5O/c1-23-10-12(9-20-23)5-6-17(25)21-16-7-8-24(22-16)11-13-14(18)3-2-4-15(13)19/h2-10H,11H2,1H3,(H,21,22,25)
InChIKeyKKVODOPIYNFRHH-UHFFFAOYSA-N
MW359.79 g/mol
LogP3.11
Rot. Bonds5

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 3300539) has the molecular formula C17H15ClFN5O and a molecular weight of 359.79 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID3300539
Molecular FormulaC17H15ClFN5O
Molecular Weight359.79 g/mol
Exact Mass359.09
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(C=CC(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C17H15ClFN5O/c1-23-10-12(9-20-23)5-6-17(25)21-16-7-8-24(22-16)11-13-14(18)3-2-4-15(13)19/h2-10H,11H2,1H3,(H,21,22,25)
InChIKeyKKVODOPIYNFRHH-UHFFFAOYSA-N
XLogP3.11
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 3300539) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(C=CC(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cn1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KKVODOPIYNFRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O/c1-23-10-12(9-20-23)5-6-17(25)21-16-7-8-24(22-16)11-13-14(18)3-2-4-15(13)19/h2-10H,11H2,1H3,(H,21,22,25).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 359.79 g/mol, XLogP of 3.11, 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-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 3300539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).