N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

C17H11Cl2N5O7 — CID 19511015

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H11Cl2N5O7/c1-30-17-15(24(28)29)14(21-22-17)16(25)20-9-5-10(23(26)27)7-11(6-9)31-13-3-2-8(18)4-12(13)19/h2-7H,1H3,(H,20,25)(H,21,22)
InChIKeyYTWWUDMFAHNNGP-UHFFFAOYSA-N
MW468.21 g/mol
LogP4.59
Rot. Bonds7

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19511015) has the molecular formula C17H11Cl2N5O7 and a molecular weight of 468.21 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19511015
Molecular FormulaC17H11Cl2N5O7
Molecular Weight468.21 g/mol
Exact Mass467.00
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
SMILESCOc1n[nH]c(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H11Cl2N5O7/c1-30-17-15(24(28)29)14(21-22-17)16(25)20-9-5-10(23(26)27)7-11(6-9)31-13-3-2-8(18)4-12(13)19/h2-7H,1H3,(H,20,25)(H,21,22)
InChIKeyYTWWUDMFAHNNGP-UHFFFAOYSA-N
XLogP4.59
TPSA162.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.21
LogP ≤ 54.59
H-Bond Donors ≤ 52
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-chloro-2-nitrophenyl)-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19510945
3-methoxy-N-(3-methoxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19510934
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514240
3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
CID 80869013
ethyl 3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267089
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477603
3-[3-[[3-(2,4-dichlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506584
3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509442
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537287
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511037
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19466120
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516594

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide (CID 19511015) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is COc1n[nH]c(C(=O)Nc2cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is YTWWUDMFAHNNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O7/c1-30-17-15(24(28)29)14(21-22-17)16(25)20-9-5-10(23(26)27)7-11(6-9)31-13-3-2-8(18)4-12(13)19/h2-7H,1H3,(H,20,25)(H,21,22).
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 468.21 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19511015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).