CID 71081201

C27H25BN5O3S — CID 71081201

IUPAC—
SMILESCO[B]NCc1ccccc1-c1ccc(C(=O)N2N=C(c3ccc(N)nc3)CC2c2ccccc2O)s1
InChIInChI=1S/C27H25BN5O3S/c1-36-28-31-16-17-6-2-3-7-19(17)24-11-12-25(37-24)27(35)33-22(20-8-4-5-9-23(20)34)14-21(32-33)18-10-13-26(29)30-15-18/h2-13,15,22,31,34H,14,16H2,1H3,(H2,29,30)
InChIKeyOAEKHVMSHAROGT-UHFFFAOYSA-N
MW510.41 g/mol
LogP4.36
Rot. Bonds8

About CID 71081201

CID 71081201 (PubChem CID 71081201) has the molecular formula C27H25BN5O3S and a molecular weight of 510.41 g/mol.

Molecular Properties

Compound NameCID 71081201
PubChem CID71081201
Molecular FormulaC27H25BN5O3S
Molecular Weight510.41 g/mol
Exact Mass510.18
IUPAC Name—
SMILESCO[B]NCc1ccccc1-c1ccc(C(=O)N2N=C(c3ccc(N)nc3)CC2c2ccccc2O)s1
InChIInChI=1S/C27H25BN5O3S/c1-36-28-31-16-17-6-2-3-7-19(17)24-11-12-25(37-24)27(35)33-22(20-8-4-5-9-23(20)34)14-21(32-33)18-10-13-26(29)30-15-18/h2-13,15,22,31,34H,14,16H2,1H3,(H2,29,30)
InChIKeyOAEKHVMSHAROGT-UHFFFAOYSA-N
XLogP4.36
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54584831
[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-(2-methylphenyl)thiophen-2-yl]methanone
CID 24968217
[5-[3-(aminomethyl)-4-pyridinyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 59463133
[5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 59463088
[5-[2-(aminomethyl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazol-2-yl]methanone;tert-butyl N-[[2-[5-[3-(2-hydroxyphenyl)-5-pyrazin-2-yl-3,4-dihydropyrazole-2-carbonyl]thiophen-2-yl]phenyl]methyl]carbamate;5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thiophene-2-carboxylic acid;2-(3-pyrazin-2-yl-4,5-dihydro-1H-pyrazol-5-yl)phenol;hydrochloride
CID 157301546
[5-[5-(hydroxymethyl)-3-pyridinyl]-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 54586652
[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 7172770
2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 3254809
2-[(3R)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoate
CID 7741724
[5-[2-[2-(dimethylamino)ethoxymethyl]phenyl]thiophen-2-yl]-[3-(2-fluoro-6-hydroxyphenyl)-5-[5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydropyrazol-2-yl]methanone
CID 59463227
(2-chlorophenyl)-[(3S)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 40554560
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755

Frequently Asked Questions

What is the IUPAC name of CID 71081201?
The IUPAC name of CID 71081201 (CID 71081201) is not available.
What is the SMILES notation for CID 71081201?
The canonical SMILES for CID 71081201 is CO[B]NCc1ccccc1-c1ccc(C(=O)N2N=C(c3ccc(N)nc3)CC2c2ccccc2O)s1.
What is the InChIKey of CID 71081201?
The InChIKey is OAEKHVMSHAROGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BN5O3S/c1-36-28-31-16-17-6-2-3-7-19(17)24-11-12-25(37-24)27(35)33-22(20-8-4-5-9-23(20)34)14-21(32-33)18-10-13-26(29)30-15-18/h2-13,15,22,31,34H,14,16H2,1H3,(H2,29,30).
What are the key properties of CID 71081201?
CID 71081201 has a molecular weight of 510.41 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71081201 is sourced from PubChem (CID 71081201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).