5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid

C31H32N6O5 — CID 91663458

IUPAC5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C31H32N6O5/c1-19-10-13-21(16-24(19)28(39)40)27(38)35-29(41)32-18-20-11-14-23(15-12-20)37-26(17-25(36-37)31(2,3)4)34-30(42)33-22-8-6-5-7-9-22/h5-17H,18H2,1-4H3,(H,39,40)(H2,33,34,42)(H2,32,35,38,41)
InChIKeyVEXXQLYEQVCZPI-UHFFFAOYSA-N
MW568.63 g/mol
LogP5.46
Rot. Bonds7

About 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid

5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid (PubChem CID 91663458) has the molecular formula C31H32N6O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid
PubChem CID91663458
Molecular FormulaC31H32N6O5
Molecular Weight568.63 g/mol
Exact Mass568.24
IUPAC Name5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid
SMILESCc1ccc(C(=O)NC(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C31H32N6O5/c1-19-10-13-21(16-24(19)28(39)40)27(38)35-29(41)32-18-20-11-14-23(15-12-20)37-26(17-25(36-37)31(2,3)4)34-30(42)33-22-8-6-5-7-9-22/h5-17H,18H2,1-4H3,(H,39,40)(H2,33,34,42)(H2,32,35,38,41)
InChIKeyVEXXQLYEQVCZPI-UHFFFAOYSA-N
XLogP5.46
TPSA154.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid with MolForge

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Related Compounds

(8a) BIRB796
CID 57339869
(7a) BIRB796
CID 57339870
(11b) BIRB796
CID 57339871
(12b) BIRB796
CID 57339872
(10a) BIRB796
CID 91663454
(9a) BIRB796
CID 91663455
(9b) BIRB796
CID 91663456
(7b) BIRB796
CID 91663457
(12a) BIRB796
CID 91663459
5-[[3-[3-Tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]benzoyl]amino]pentanoic acid
CID 49830667
methyl (7R,8R)-8-[(4,5-dimethyl-2-phenylpyrazol-3-yl)carbamoylamino]-7-hydroxy-5,5-dimethyl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 122665105
US10351575, Example 99
CID 124114900

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid (CID 91663458) is 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid is Cc1ccc(C(=O)NC(=O)NCc2ccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid?
The InChIKey is VEXXQLYEQVCZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5/c1-19-10-13-21(16-24(19)28(39)40)27(38)35-29(41)32-18-20-11-14-23(15-12-20)37-26(17-25(36-37)31(2,3)4)34-30(42)33-22-8-6-5-7-9-22/h5-17H,18H2,1-4H3,(H,39,40)(H2,33,34,42)(H2,32,35,38,41).
What are the key properties of 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid?
5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid has a molecular weight of 568.63 g/mol, XLogP of 5.46, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoylcarbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 91663458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).