N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide

C31H27ClN4OS — CID 86700562

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide
SMILESCN(C(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C31H27ClN4OS/c1-35(28-23-36(34-30(28)32)27-18-11-20-33-22-27)29(37)19-21-38-31(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-18,20,22-23H,19,21H2,1H3
InChIKeyBZPCJCUVFHJMTM-UHFFFAOYSA-N
MW539.10 g/mol
LogP7.00
Rot. Bonds9

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide (PubChem CID 86700562) has the molecular formula C31H27ClN4OS and a molecular weight of 539.10 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide
PubChem CID86700562
Molecular FormulaC31H27ClN4OS
Molecular Weight539.10 g/mol
Exact Mass538.16
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide
SMILESCN(C(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C31H27ClN4OS/c1-35(28-23-36(34-30(28)32)27-18-11-20-33-22-27)29(37)19-21-38-31(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-18,20,22-23H,19,21H2,1H3
InChIKeyBZPCJCUVFHJMTM-UHFFFAOYSA-N
XLogP7.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-pyridin-2-ylbutanamide
CID 90359909
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide
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N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2,2-trimethyl-3-methylsulfanylpropanamide
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N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
CID 118021446
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-2-prop-2-enoxyimino-3-tritylsulfanylpropanamide
CID 140672136
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-tritylsulfanylpropanamide
CID 118021413
2-amino-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2-dimethyl-3-methylsulfanylpropanamide
CID 123808495
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-pyridin-4-yl-3-sulfanylpropanamide
CID 123975149
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
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tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide (CID 86700562) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide is CN(C(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide?
The InChIKey is BZPCJCUVFHJMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4OS/c1-35(28-23-36(34-30(28)32)27-18-11-20-33-22-27)29(37)19-21-38-31(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-18,20,22-23H,19,21H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide has a molecular weight of 539.10 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide is sourced from PubChem (CID 86700562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).