5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid

C34H33N5O4 — CID 57339870

IUPAC5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)cc1C(=O)O
InChIInChI=1S/C34H33N5O4/c1-21-12-15-24(18-27(21)32(41)42)31(40)35-20-22-13-16-25(17-14-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-26(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
InChIKeyZVXQJLOELSRFEO-UHFFFAOYSA-N
MW575.67 g/mol
LogP6.90
Rot. Bonds7

About 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid

5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid (PubChem CID 57339870) has the molecular formula C34H33N5O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid
PubChem CID57339870
Molecular FormulaC34H33N5O4
Molecular Weight575.67 g/mol
Exact Mass575.25
IUPAC Name5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)cc1C(=O)O
InChIInChI=1S/C34H33N5O4/c1-21-12-15-24(18-27(21)32(41)42)31(40)35-20-22-13-16-25(17-14-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-26(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43)
InChIKeyZVXQJLOELSRFEO-UHFFFAOYSA-N
XLogP6.90
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(5a) BIRB796
CID 57339868
(8a) BIRB796
CID 57339869
(11b) BIRB796
CID 57339871
(12b) BIRB796
CID 57339872
(5b) BIRB796
CID 91663453
(10a) BIRB796
CID 91663454
(9a) BIRB796
CID 91663455
(9b) BIRB796
CID 91663456
(7b) BIRB796
CID 91663457
(11a) BIRB796
CID 91663458
(12a) BIRB796
CID 91663459
(S)-5-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)-N-(2-(hydroxymethyl)-3-methylbutyl)-2-methylbenzamide
CID 52941391

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid (CID 57339870) is 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid is Cc1ccc(C(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid?
The InChIKey is ZVXQJLOELSRFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O4/c1-21-12-15-24(18-27(21)32(41)42)31(40)35-20-22-13-16-25(17-14-22)39-30(19-29(38-39)34(2,3)4)37-33(43)36-28-11-7-9-23-8-5-6-10-26(23)28/h5-19H,20H2,1-4H3,(H,35,40)(H,41,42)(H2,36,37,43).
What are the key properties of 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid?
5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid has a molecular weight of 575.67 g/mol, XLogP of 6.90, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 57339870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).