4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide

C15H13ClFN5O — CID 1223574

IUPAC4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1
InChIInChI=1S/C15H13ClFN5O/c1-21-9-13(16)14(20-21)15(23)19-12-6-18-22(8-12)7-10-2-4-11(17)5-3-10/h2-6,8-9H,7H2,1H3,(H,19,23)
InChIKeyNMDBSDXWHHOKRA-UHFFFAOYSA-N
MW333.75 g/mol
LogP2.71
Rot. Bonds4

About 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide

4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 1223574) has the molecular formula C15H13ClFN5O and a molecular weight of 333.75 g/mol. Its IUPAC name is 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID1223574
Molecular FormulaC15H13ClFN5O
Molecular Weight333.75 g/mol
Exact Mass333.08
IUPAC Name4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1
InChIInChI=1S/C15H13ClFN5O/c1-21-9-13(16)14(20-21)15(23)19-12-6-18-22(8-12)7-10-2-4-11(17)5-3-10/h2-6,8-9H,7H2,1H3,(H,19,23)
InChIKeyNMDBSDXWHHOKRA-UHFFFAOYSA-N
XLogP2.71
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide (CID 1223574) is 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1.
What is the InChIKey of 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is NMDBSDXWHHOKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O/c1-21-9-13(16)14(20-21)15(23)19-12-6-18-22(8-12)7-10-2-4-11(17)5-3-10/h2-6,8-9H,7H2,1H3,(H,19,23).
What are the key properties of 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide?
4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 333.75 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1223574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).