N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide

C25H31FN6O — CID 45165880

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C
InChIInChI=1S/C25H31FN6O/c1-5-31-12-6-7-20(31)14-27-24(33)21-15-29-32(23(21)16(2)3)25-28-13-17(4)22(30-25)18-8-10-19(26)11-9-18/h8-11,13,15-16,20H,5-7,12,14H2,1-4H3,(H,27,33)
InChIKeyGHQNSLRCTWTRLH-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.11
Rot. Bonds7

About N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 45165880) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID45165880
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C
InChIInChI=1S/C25H31FN6O/c1-5-31-12-6-7-20(31)14-27-24(33)21-15-29-32(23(21)16(2)3)25-28-13-17(4)22(30-25)18-8-10-19(26)11-9-18/h8-11,13,15-16,20H,5-7,12,14H2,1-4H3,(H,27,33)
InChIKeyGHQNSLRCTWTRLH-UHFFFAOYSA-N
XLogP4.11
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide (CID 45165880) is N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide is CCN1CCCC1CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is GHQNSLRCTWTRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-5-31-12-6-7-20(31)14-27-24(33)21-15-29-32(23(21)16(2)3)25-28-13-17(4)22(30-25)18-8-10-19(26)11-9-18/h8-11,13,15-16,20H,5-7,12,14H2,1-4H3,(H,27,33).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 45165880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).