(4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C27H21N7O2 — CID 1289980

IUPAC(4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc1Cn1nnc2ccccc21
InChIInChI=1S/C27H21N7O2/c1-35-22-12-11-17(13-18(22)15-34-21-10-6-5-9-20(21)30-33-34)23-19(14-28)26(29)36-27-24(23)25(31-32-27)16-7-3-2-4-8-16/h2-13,23H,15,29H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeyTVTBFOMJUBQKQO-QHCPKHFHSA-N
MW475.51 g/mol
LogP4.10
Rot. Bonds5

About (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1289980) has the molecular formula C27H21N7O2 and a molecular weight of 475.51 g/mol. Its IUPAC name is (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1289980
Molecular FormulaC27H21N7O2
Molecular Weight475.51 g/mol
Exact Mass475.18
IUPAC Name(4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc1Cn1nnc2ccccc21
InChIInChI=1S/C27H21N7O2/c1-35-22-12-11-17(13-18(22)15-34-21-10-6-5-9-20(21)30-33-34)23-19(14-28)26(29)36-27-24(23)25(31-32-27)16-7-3-2-4-8-16/h2-13,23H,15,29H2,1H3,(H,31,32)/t23-/m0/s1
InChIKeyTVTBFOMJUBQKQO-QHCPKHFHSA-N
XLogP4.10
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1289980) is (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc1Cn1nnc2ccccc21.
What is the InChIKey of (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is TVTBFOMJUBQKQO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21N7O2/c1-35-22-12-11-17(13-18(22)15-34-21-10-6-5-9-20(21)30-33-34)23-19(14-28)26(29)36-27-24(23)25(31-32-27)16-7-3-2-4-8-16/h2-13,23H,15,29H2,1H3,(H,31,32)/t23-/m0/s1.
What are the key properties of (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 475.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-[3-(benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1289980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).