N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

C19H22FN5O — CID 70705128

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C19H22FN5O/c1-19(2,3)16-9-14(22-23-16)11-25(4)18(26)15-10-21-24-17(15)12-6-5-7-13(20)8-12/h5-10H,11H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyVFJPENPQYZSGPI-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.51
Rot. Bonds4

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 70705128) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
PubChem CID70705128
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C19H22FN5O/c1-19(2,3)16-9-14(22-23-16)11-25(4)18(26)15-10-21-24-17(15)12-6-5-7-13(20)8-12/h5-10H,11H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyVFJPENPQYZSGPI-UHFFFAOYSA-N
XLogP3.51
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione
CID 24994152
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[2-fluoro-4-(1H-pyrazol-3-yl)phenyl]ethane-1,2-dione
CID 24995073
US10022354, Example 156
CID 121279662
US10022354, Example 155
CID 121279664
US10022354, Example 157
CID 121279666
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide
CID 3221281
N-[1-[[1-(2-fluorophenyl)cyclopentyl]methyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 44522213
4-Fluoro-N-[1-(3-phenyl-1H-pyrazol-4-yl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-benzamide
CID 135517068
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride
CID 164617481
US10343992, Example 85
CID 122590691
4-[[4-fluoro-3-[4-(1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-4H-phthalazin-1-one
CID 124221356
US10022354, Example 107
CID 121279590

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide (CID 70705128) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide is CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1cn[nH]c1-c1cccc(F)c1.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is VFJPENPQYZSGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-19(2,3)16-9-14(22-23-16)11-25(4)18(26)15-10-21-24-17(15)12-6-5-7-13(20)8-12/h5-10H,11H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 70705128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).