5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C26H32FN5O — CID 158010141

IUPAC5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C26H32FN5O/c1-16-12-20(13-17(2)18(16)3)15-29-26-24(25(28)33)23(30-31-26)14-19-4-6-22(7-5-19)32-10-8-21(27)9-11-32/h4-7,12-13,21H,8-11,14-15H2,1-3H3,(H2,28,33)(H2,29,30,31)
InChIKeyXMPPKLBQWMNQSP-UHFFFAOYSA-N
MW449.57 g/mol
LogP4.58
Rot. Bonds7

About 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 158010141) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID158010141
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1C
InChIInChI=1S/C26H32FN5O/c1-16-12-20(13-17(2)18(16)3)15-29-26-24(25(28)33)23(30-31-26)14-19-4-6-22(7-5-19)32-10-8-21(27)9-11-32/h4-7,12-13,21H,8-11,14-15H2,1-3H3,(H2,28,33)(H2,29,30,31)
InChIKeyXMPPKLBQWMNQSP-UHFFFAOYSA-N
XLogP4.58
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(3-(methylamino)-1H-indazol-6-yl)benzamide
CID 70682038
7-(4-Methylpiperazin-1-Yl)-4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-(Propan-2-Yl)phthalazin-1(2h)-One
CID 11545405
2-(4-Fluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11508531
N-{4-[1-Oxo-4-(1H-pyrazol-3-ylamino)-1H-phthalazin-2-ylmethyl]phenyl}acetamide
CID 11545541
2-Benzyl-4-(5-methyl-1h-pyrazol-3-ylamino)-2h-phthalazin-1-one
CID 11587983
2-(3,5-Difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11603072
2-(4-Fluorophenyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2Hphthalazin-1-one
CID 11624169
2-(2,5-difluorobenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)phthalazin-1(2H)-one
CID 11667761
4-(1h-Pyrazol-3-ylamino)-2-p-tolyl-2h-phthalazin-1-one
CID 11681497
2-(4-tert-Butylphenyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11710518
4-(5-Methyl-1H-pyrazol-3-ylamino)-2-[2-oxo-2-(4-trifluoromethylphenyl)ethyl]-2H-phthalazin-1-one
CID 21106491
4-(3-methyl-1H-pyrazol-5-ylamino)-2-(4-(trifluoromethyl)phenyl)phthalazin-1(2H)-one
CID 21106496

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 158010141) is 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(N4CCC(F)CC4)cc3)c2C(N)=O)cc(C)c1C.
What is the InChIKey of 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is XMPPKLBQWMNQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-16-12-20(13-17(2)18(16)3)15-29-26-24(25(28)33)23(30-31-26)14-19-4-6-22(7-5-19)32-10-8-21(27)9-11-32/h4-7,12-13,21H,8-11,14-15H2,1-3H3,(H2,28,33)(H2,29,30,31).
What are the key properties of 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 449.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluoropiperidin-1-yl)phenyl]methyl]-3-[(3,4,5-trimethylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158010141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).