N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline

C20H19N5O — CID 167766468

IUPACN-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline
SMILESc1cc(NCc2ccc3cn[nH]c3c2)cc(-c2n[nH]c3c2COCC3)c1
InChIInChI=1S/C20H19N5O/c1-2-14(20-17-12-26-7-6-18(17)24-25-20)9-16(3-1)21-10-13-4-5-15-11-22-23-19(15)8-13/h1-5,8-9,11,21H,6-7,10,12H2,(H,22,23)(H,24,25)
InChIKeyTVNLONUDVRDVOZ-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.64
Rot. Bonds4

About N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline

N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline (PubChem CID 167766468) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline.

Molecular Properties

Compound NameN-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline
PubChem CID167766468
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC NameN-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline
SMILESc1cc(NCc2ccc3cn[nH]c3c2)cc(-c2n[nH]c3c2COCC3)c1
InChIInChI=1S/C20H19N5O/c1-2-14(20-17-12-26-7-6-18(17)24-25-20)9-16(3-1)21-10-13-4-5-15-11-22-23-19(15)8-13/h1-5,8-9,11,21H,6-7,10,12H2,(H,22,23)(H,24,25)
InChIKeyTVNLONUDVRDVOZ-UHFFFAOYSA-N
XLogP3.64
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline?
The IUPAC name of N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline (CID 167766468) is N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline.
What is the SMILES notation for N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline?
The canonical SMILES for N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline is c1cc(NCc2ccc3cn[nH]c3c2)cc(-c2n[nH]c3c2COCC3)c1.
What is the InChIKey of N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline?
The InChIKey is TVNLONUDVRDVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-2-14(20-17-12-26-7-6-18(17)24-25-20)9-16(3-1)21-10-13-4-5-15-11-22-23-19(15)8-13/h1-5,8-9,11,21H,6-7,10,12H2,(H,22,23)(H,24,25).
What are the key properties of N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline?
N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline has a molecular weight of 345.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-6-ylmethyl)-3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)aniline is sourced from PubChem (CID 167766468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).