(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C30H28N6OS — CID 40730063

IUPAC(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2[C@@H]1c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H28N6OS/c31-15-21-24(25-26(23-7-4-8-38-23)33-34-29(25)37-28(21)32)22-16-36(20-5-2-1-3-6-20)35-27(22)30-12-17-9-18(13-30)11-19(10-17)14-30/h1-8,16-19,24H,9-14,32H2,(H,33,34)/t17?,18?,19?,24-,30?/m0/s1
InChIKeySQDRECULYCZQAG-VTYKSARXSA-N
MW520.66 g/mol
LogP6.01
Rot. Bonds4

About (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 40730063) has the molecular formula C30H28N6OS and a molecular weight of 520.66 g/mol. Its IUPAC name is (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID40730063
Molecular FormulaC30H28N6OS
Molecular Weight520.66 g/mol
Exact Mass520.20
IUPAC Name(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2[C@@H]1c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H28N6OS/c31-15-21-24(25-26(23-7-4-8-38-23)33-34-29(25)37-28(21)32)22-16-36(20-5-2-1-3-6-20)35-27(22)30-12-17-9-18(13-30)11-19(10-17)14-30/h1-8,16-19,24H,9-14,32H2,(H,33,34)/t17?,18?,19?,24-,30?/m0/s1
InChIKeySQDRECULYCZQAG-VTYKSARXSA-N
XLogP6.01
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5024865
(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40884190
(4R)-6-amino-4-(2-fluorophenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 729269
(4S)-6-amino-4-(furan-3-yl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 975032
(4S)-6-amino-4-pyridin-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 728973
(4R)-6-amino-4-cyclohexyl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 948950
6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946173
6-amino-4-pyridin-1-ium-3-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4248530
6-amino-4-(4-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 146441668
6-amino-4-(4-propan-2-ylphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155323
(4S)-6-amino-4-(3-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087851
6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4581533

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 40730063) is (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2[C@@H]1c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is SQDRECULYCZQAG-VTYKSARXSA-N. The full InChI is InChI=1S/C30H28N6OS/c31-15-21-24(25-26(23-7-4-8-38-23)33-34-29(25)37-28(21)32)22-16-36(20-5-2-1-3-6-20)35-27(22)30-12-17-9-18(13-30)11-19(10-17)14-30/h1-8,16-19,24H,9-14,32H2,(H,33,34)/t17?,18?,19?,24-,30?/m0/s1.
What are the key properties of (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 520.66 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-6-amino-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 40730063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).