N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide

C27H30FN5O3 — CID 42806610

IUPACN-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide
SMILESCCCN1CCc2c(c(CN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C3CC3)nn2-c2ccccc2F)C1
InChIInChI=1S/C27H30FN5O3/c1-3-13-30-14-12-24-21(16-30)23(29-32(24)25-7-5-4-6-22(25)28)17-31(20-10-11-20)27(34)19-9-8-18(2)26(15-19)33(35)36/h4-9,15,20H,3,10-14,16-17H2,1-2H3
InChIKeyNVVSOJZQVLGWMU-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.80
Rot. Bonds8

About N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide

N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 42806610) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide
PubChem CID42806610
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC NameN-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide
SMILESCCCN1CCc2c(c(CN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C3CC3)nn2-c2ccccc2F)C1
InChIInChI=1S/C27H30FN5O3/c1-3-13-30-14-12-24-21(16-30)23(29-32(24)25-7-5-4-6-22(25)28)17-31(20-10-11-20)27(34)19-9-8-18(2)26(15-19)33(35)36/h4-9,15,20H,3,10-14,16-17H2,1-2H3
InChIKeyNVVSOJZQVLGWMU-UHFFFAOYSA-N
XLogP4.80
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide (CID 42806610) is N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide is CCCN1CCc2c(c(CN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C3CC3)nn2-c2ccccc2F)C1.
What is the InChIKey of N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is NVVSOJZQVLGWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-3-13-30-14-12-24-21(16-30)23(29-32(24)25-7-5-4-6-22(25)28)17-31(20-10-11-20)27(34)19-9-8-18(2)26(15-19)33(35)36/h4-9,15,20H,3,10-14,16-17H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide?
N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 491.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[1-(2-fluorophenyl)-5-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42806610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).