1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide

C15H17Cl2N5O3 — CID 120650047

IUPAC1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide
SMILESCCN[C@H](C)CNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C15H17Cl2N5O3/c1-3-18-9(2)8-19-15(23)13-4-5-21(20-13)14-11(16)6-10(22(24)25)7-12(14)17/h4-7,9,18H,3,8H2,1-2H3,(H,19,23)/t9-/m1/s1
InChIKeyBWXDGAXIUIHWNO-SECBINFHSA-N
MW386.24 g/mol
LogP2.82
Rot. Bonds7

About 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide

1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide (PubChem CID 120650047) has the molecular formula C15H17Cl2N5O3 and a molecular weight of 386.24 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide
PubChem CID120650047
Molecular FormulaC15H17Cl2N5O3
Molecular Weight386.24 g/mol
Exact Mass385.07
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide
SMILESCCN[C@H](C)CNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C15H17Cl2N5O3/c1-3-18-9(2)8-19-15(23)13-4-5-21(20-13)14-11(16)6-10(22(24)25)7-12(14)17/h4-7,9,18H,3,8H2,1-2H3,(H,19,23)/t9-/m1/s1
InChIKeyBWXDGAXIUIHWNO-SECBINFHSA-N
XLogP2.82
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(2,6-dichloro-4-nitrophenyl)-N-[2-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 120826708
N-(3-aminobutyl)-1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119496642
1-(2,6-dichloro-4-nitrophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 119431265
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
1-(2,6-dichloro-4-nitrophenyl)-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119451296
1,4-diazepan-1-yl-[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]methanone
CID 119415865
1-(2,6-dichloro-4-nitrophenyl)-N-(2-methylpiperidin-3-yl)pyrazole-3-carboxamide
CID 120573386
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide
CID 120650159
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471355

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide (CID 120650047) is 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide is CCN[C@H](C)CNC(=O)c1ccn(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide?
The InChIKey is BWXDGAXIUIHWNO-SECBINFHSA-N. The full InChI is InChI=1S/C15H17Cl2N5O3/c1-3-18-9(2)8-19-15(23)13-4-5-21(20-13)14-11(16)6-10(22(24)25)7-12(14)17/h4-7,9,18H,3,8H2,1-2H3,(H,19,23)/t9-/m1/s1.
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide?
1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide has a molecular weight of 386.24 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)-N-[(2R)-2-(ethylamino)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 120650047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).