N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C24H21ClN6O4 — CID 17117274

IUPACN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1Cl
InChIInChI=1S/C24H21ClN6O4/c1-35-23-9-6-17(14-18(23)25)30-27-19-7-5-16(13-20(19)28-30)26-24(32)15-4-8-21(22(12-15)31(33)34)29-10-2-3-11-29/h4-9,12-14H,2-3,10-11H2,1H3,(H,26,32)
InChIKeyKFHHOWHAYCTBKS-UHFFFAOYSA-N
MW492.92 g/mol
LogP4.84
Rot. Bonds6

About N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17117274) has the molecular formula C24H21ClN6O4 and a molecular weight of 492.92 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID17117274
Molecular FormulaC24H21ClN6O4
Molecular Weight492.92 g/mol
Exact Mass492.13
IUPAC NameN-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1Cl
InChIInChI=1S/C24H21ClN6O4/c1-35-23-9-6-17(14-18(23)25)30-27-19-7-5-16(13-20(19)28-30)26-24(32)15-4-8-21(22(12-15)31(33)34)29-10-2-3-11-29/h4-9,12-14H,2-3,10-11H2,1H3,(H,26,32)
InChIKeyKFHHOWHAYCTBKS-UHFFFAOYSA-N
XLogP4.84
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
4-morpholin-4-yl-3-nitro-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220112
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3,5-dimethoxybenzamide
CID 17220209
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117608
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17111010
N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2911841
N-[4-(methanesulfonamido)-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 37258902
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]pyridine-3-carboxamide
CID 21229425
2,3-dichloro-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 17220198
4-[(2S)-butan-2-yl]oxy-N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 29093951

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17117274) is N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is COc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is KFHHOWHAYCTBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O4/c1-35-23-9-6-17(14-18(23)25)30-27-19-7-5-16(13-20(19)28-30)26-24(32)15-4-8-21(22(12-15)31(33)34)29-10-2-3-11-29/h4-9,12-14H,2-3,10-11H2,1H3,(H,26,32).
What are the key properties of N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 492.92 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17117274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).