N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide

C14H13F2N5O4 — CID 6210774

IUPACN-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)N/N=C\c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H13F2N5O4/c15-14(16)25-11-3-1-10(2-4-11)9-17-18-13(22)6-8-20-7-5-12(19-20)21(23)24/h1-5,7,9,14H,6,8H2,(H,18,22)/b17-9-
InChIKeyQUISOHFTIFSAAA-MFOYZWKCSA-N
MW353.29 g/mol
LogP1.93
Rot. Bonds8

About N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide

N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 6210774) has the molecular formula C14H13F2N5O4 and a molecular weight of 353.29 g/mol. Its IUPAC name is N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID6210774
Molecular FormulaC14H13F2N5O4
Molecular Weight353.29 g/mol
Exact Mass353.09
IUPAC NameN-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)N/N=C\c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H13F2N5O4/c15-14(16)25-11-3-1-10(2-4-11)9-17-18-13(22)6-8-20-7-5-12(19-20)21(23)24/h1-5,7,9,14H,6,8H2,(H,18,22)/b17-9-
InChIKeyQUISOHFTIFSAAA-MFOYZWKCSA-N
XLogP1.93
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]urea
CID 168533313
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 6874469
3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19565795
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3964614
3-(5-methyl-3-nitropyrazol-1-yl)-N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 6210816
2-(4-tert-butylphenoxy)-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide
CID 6141982
N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 7994493
N-(2,6-dichlorophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820
N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 5412160
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 5000162
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide (CID 6210774) is N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide is O=C(CCn1ccc([N+](=O)[O-])n1)N/N=C\c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is QUISOHFTIFSAAA-MFOYZWKCSA-N. The full InChI is InChI=1S/C14H13F2N5O4/c15-14(16)25-11-3-1-10(2-4-11)9-17-18-13(22)6-8-20-7-5-12(19-20)21(23)24/h1-5,7,9,14H,6,8H2,(H,18,22)/b17-9-.
What are the key properties of N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide?
N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 353.29 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 6210774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).