methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate

C17H21N5O2 — CID 9291809

IUPACmethyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1N1CCCC1
InChIInChI=1S/C17H21N5O2/c1-13-15(12-18-19-17(23)24-2)16(21-10-6-7-11-21)22(20-13)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,23)/b18-12-
InChIKeyFLVJJXHFYGFTON-PDGQHHTCSA-N
MW327.39 g/mol
LogP2.47
Rot. Bonds4

About methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate

methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate (PubChem CID 9291809) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate
PubChem CID9291809
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Namemethyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1N1CCCC1
InChIInChI=1S/C17H21N5O2/c1-13-15(12-18-19-17(23)24-2)16(21-10-6-7-11-21)22(20-13)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,23)/b18-12-
InChIKeyFLVJJXHFYGFTON-PDGQHHTCSA-N
XLogP2.47
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
CID 4089778
N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
CID 6042470
N-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]hydroxylamine
CID 781091
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2486600
(3S)-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30449403
3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
CID 3256527
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5035048
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2390859
1-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6905031
N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 162395850
4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 6010547
4,6-dimethyl-N-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 4102946

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate (CID 9291809) is methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate is COC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1N1CCCC1.
What is the InChIKey of methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate?
The InChIKey is FLVJJXHFYGFTON-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-13-15(12-18-19-17(23)24-2)16(21-10-6-7-11-21)22(20-13)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,23)/b18-12-.
What are the key properties of methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate?
methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate has a molecular weight of 327.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate is sourced from PubChem (CID 9291809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).