2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide

C26H24F3N5O2 — CID 11857106

IUPAC2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2F)n(-c2cc(CC(N)=O)c3ccccc3c2)n1
InChIInChI=1S/C26H24F3N5O2/c1-26(2,3)21-13-23(32-25(36)31-20-12-16(27)11-19(28)24(20)29)34(33-21)17-8-14-6-4-5-7-18(14)15(9-17)10-22(30)35/h4-9,11-13H,10H2,1-3H3,(H2,30,35)(H2,31,32,36)
InChIKeyVCBNSBWWCHXABB-UHFFFAOYSA-N
MW495.51 g/mol
LogP5.41
Rot. Bonds5

About 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide

2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide (PubChem CID 11857106) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
PubChem CID11857106
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2F)n(-c2cc(CC(N)=O)c3ccccc3c2)n1
InChIInChI=1S/C26H24F3N5O2/c1-26(2,3)21-13-23(32-25(36)31-20-12-16(27)11-19(28)24(20)29)34(33-21)17-8-14-6-4-5-7-18(14)15(9-17)10-22(30)35/h4-9,11-13H,10H2,1-3H3,(H2,30,35)(H2,31,32,36)
InChIKeyVCBNSBWWCHXABB-UHFFFAOYSA-N
XLogP5.41
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-naphthalen-1-ylurea
CID 23646852
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 25174101
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
3-trifluoromethyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 11675856
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea
CID 11548274
3-(4-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenyl)propanoic acid
CID 11554302
1-[1-[4-(Trifluoromethyl)phenyl]-3-phenyl-1H-pyrazole-5-yl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 18475811
2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenyl)acetamide
CID 21867310
1-(3-Tert-butyl-1-(3-(2-morpholino-2-oxoethyl)phenyl)-1h-pyrazol-5-yl)-3-(naphthalen-1-yl)urea
CID 21867339
(5a) BIRB796
CID 57339868
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-naphthalen-1-ylurea
CID 10883516
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-naphthalen-2-ylurea
CID 10915990

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide?
The IUPAC name of 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide (CID 11857106) is 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide?
The canonical SMILES for 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide is CC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2F)n(-c2cc(CC(N)=O)c3ccccc3c2)n1.
What is the InChIKey of 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide?
The InChIKey is VCBNSBWWCHXABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-26(2,3)21-13-23(32-25(36)31-20-12-16(27)11-19(28)24(20)29)34(33-21)17-8-14-6-4-5-7-18(14)15(9-17)10-22(30)35/h4-9,11-13H,10H2,1-3H3,(H2,30,35)(H2,31,32,36).
What are the key properties of 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide?
2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide has a molecular weight of 495.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-tert-butyl-5-[(2,3,5-trifluorophenyl)carbamoylamino]pyrazol-1-yl]naphthalen-1-yl]acetamide is sourced from PubChem (CID 11857106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).