N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine

C17H16ClN3O — CID 71020221

IUPACN-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
SMILESCOC1=C(Nc2n[nH]c3c2Cc2ccccc2-3)C=C(Cl)CC1
InChIInChI=1S/C17H16ClN3O/c1-22-15-7-6-11(18)9-14(15)19-17-13-8-10-4-2-3-5-12(10)16(13)20-21-17/h2-5,9H,6-8H2,1H3,(H2,19,20,21)
InChIKeyHOSWLFYPLYPRNM-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.17
Rot. Bonds3

About N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine

N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine (PubChem CID 71020221) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
PubChem CID71020221
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC NameN-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine
SMILESCOC1=C(Nc2n[nH]c3c2Cc2ccccc2-3)C=C(Cl)CC1
InChIInChI=1S/C17H16ClN3O/c1-22-15-7-6-11(18)9-14(15)19-17-13-8-10-4-2-3-5-12(10)16(13)20-21-17/h2-5,9H,6-8H2,1H3,(H2,19,20,21)
InChIKeyHOSWLFYPLYPRNM-UHFFFAOYSA-N
XLogP4.17
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
The IUPAC name of N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine (CID 71020221) is N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine.
What is the SMILES notation for N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
The canonical SMILES for N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine is COC1=C(Nc2n[nH]c3c2Cc2ccccc2-3)C=C(Cl)CC1.
What is the InChIKey of N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
The InChIKey is HOSWLFYPLYPRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-22-15-7-6-11(18)9-14(15)19-17-13-8-10-4-2-3-5-12(10)16(13)20-21-17/h2-5,9H,6-8H2,1H3,(H2,19,20,21).
What are the key properties of N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine?
N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine has a molecular weight of 313.79 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxycyclohexa-1,5-dien-1-yl)-1,4-dihydroindeno[2,1-d]pyrazol-3-amine is sourced from PubChem (CID 71020221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).