(3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C24H25Cl2N5O3 — CID 11854202

IUPAC(3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)NC3)n1
InChIInChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKeyCMUVVEBHULJOFP-SFHVURJKSA-N
MW502.40 g/mol
LogP5.22
Rot. Bonds4

About (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

(3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 11854202) has the molecular formula C24H25Cl2N5O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID11854202
Molecular FormulaC24H25Cl2N5O3
Molecular Weight502.40 g/mol
Exact Mass501.13
IUPAC Name(3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)NC3)n1
InChIInChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKeyCMUVVEBHULJOFP-SFHVURJKSA-N
XLogP5.22
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 11854202) is (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc3c(c2)C[C@@H](C(=O)O)NC3)n1.
What is the InChIKey of (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is CMUVVEBHULJOFP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1.
What are the key properties of (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
(3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 502.40 g/mol, XLogP of 5.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 11854202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).