4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid

C25H31N3O3 — CID 91120153

IUPAC4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid
SMILESCC1CC23CC(CC2C3)C1NC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1C(C)(C)C
InChIInChI=1S/C25H31N3O3/c1-14-10-25-11-16(9-17(25)12-25)20(14)27-22(29)19-13-26-28(21(19)24(2,3)4)18-7-5-15(6-8-18)23(30)31/h5-8,13-14,16-17,20H,9-12H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyLRQYZUKMBQRBTO-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.42
Rot. Bonds4

About 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid

4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid (PubChem CID 91120153) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid
PubChem CID91120153
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid
SMILESCC1CC23CC(CC2C3)C1NC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1C(C)(C)C
InChIInChI=1S/C25H31N3O3/c1-14-10-25-11-16(9-17(25)12-25)20(14)27-22(29)19-13-26-28(21(19)24(2,3)4)18-7-5-15(6-8-18)23(30)31/h5-8,13-14,16-17,20H,9-12H2,1-4H3,(H,27,29)(H,30,31)
InChIKeyLRQYZUKMBQRBTO-UHFFFAOYSA-N
XLogP4.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid (CID 91120153) is 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid is CC1CC23CC(CC2C3)C1NC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1C(C)(C)C.
What is the InChIKey of 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid?
The InChIKey is LRQYZUKMBQRBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-14-10-25-11-16(9-17(25)12-25)20(14)27-22(29)19-13-26-28(21(19)24(2,3)4)18-7-5-15(6-8-18)23(30)31/h5-8,13-14,16-17,20H,9-12H2,1-4H3,(H,27,29)(H,30,31).
What are the key properties of 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid?
4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid has a molecular weight of 421.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-4-[(7-methyl-6-tricyclo[3.3.1.01,3]nonanyl)carbamoyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 91120153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).