(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C14H15N5O5 — CID 841151

IUPAC(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn([C@H](C)C(=O)NN=Cc2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O5/c1-9(18-8-12(19(22)23)14(17-18)24-2)13(21)16-15-7-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,16,21)/t9-/m1/s1
InChIKeyKVBDRXGQULEDPN-SECBINFHSA-N
MW333.30 g/mol
LogP1.22
Rot. Bonds6

About (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 841151) has the molecular formula C14H15N5O5 and a molecular weight of 333.30 g/mol. Its IUPAC name is (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID841151
Molecular FormulaC14H15N5O5
Molecular Weight333.30 g/mol
Exact Mass333.11
IUPAC Name(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn([C@H](C)C(=O)NN=Cc2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O5/c1-9(18-8-12(19(22)23)14(17-18)24-2)13(21)16-15-7-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,16,21)/t9-/m1/s1
InChIKeyKVBDRXGQULEDPN-SECBINFHSA-N
XLogP1.22
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

2-(3-methoxy-4-nitropyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 4150442
N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 4113351
(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 1028331
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 171131091
(2S)-N-[(Z)-[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 28839299
N-[3-(furan-2-yl)prop-2-enylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 6796110
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
CID 19528144
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
CID 42561442
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 135659369
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 5147897

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 841151) is (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn([C@H](C)C(=O)NN=Cc2ccc(O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is KVBDRXGQULEDPN-SECBINFHSA-N. The full InChI is InChI=1S/C14H15N5O5/c1-9(18-8-12(19(22)23)14(17-18)24-2)13(21)16-15-7-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,16,21)/t9-/m1/s1.
What are the key properties of (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
(2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 333.30 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 841151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).