N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine

C22H31N3 — CID 177144127

IUPACN-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine
SMILESCC(C)C1=C2C3=CC=C(CNc4ccn[nH]4)CCC3CCC2(C)CC1
InChIInChI=1S/C22H31N3/c1-15(2)18-9-12-22(3)11-8-17-6-4-16(5-7-19(17)21(18)22)14-23-20-10-13-24-25-20/h5,7,10,13,15,17H,4,6,8-9,11-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyLMIOCIPBDRCMMW-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.63
Rot. Bonds4

About N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine

N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine (PubChem CID 177144127) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound NameN-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine
PubChem CID177144127
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC NameN-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine
SMILESCC(C)C1=C2C3=CC=C(CNc4ccn[nH]4)CCC3CCC2(C)CC1
InChIInChI=1S/C22H31N3/c1-15(2)18-9-12-22(3)11-8-17-6-4-16(5-7-19(17)21(18)22)14-23-20-10-13-24-25-20/h5,7,10,13,15,17H,4,6,8-9,11-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyLMIOCIPBDRCMMW-UHFFFAOYSA-N
XLogP5.63
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine with MolForge

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Related Compounds

N-(4-fluoro-1,5-dimethyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)-1H-pyrazol-5-amine
CID 175825076
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1H-pyrazol-5-amine
CID 140621990
N-[(1Z)-1-cyclohexylbuta-1,3-dienyl]-1H-pyrazol-5-amine;propane
CID 142876584
N-[(1Z)-1-cyclohexylbuta-1,3-dienyl]-1H-pyrazol-5-amine
CID 142876585
(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile
CID 178045282

Frequently Asked Questions

What is the IUPAC name of N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine?
The IUPAC name of N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine (CID 177144127) is N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine.
What is the SMILES notation for N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine?
The canonical SMILES for N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine is CC(C)C1=C2C3=CC=C(CNc4ccn[nH]4)CCC3CCC2(C)CC1.
What is the InChIKey of N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine?
The InChIKey is LMIOCIPBDRCMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3/c1-15(2)18-9-12-22(3)11-8-17-6-4-16(5-7-19(17)21(18)22)14-23-20-10-13-24-25-20/h5,7,10,13,15,17H,4,6,8-9,11-12,14H2,1-3H3,(H2,23,24,25).
What are the key properties of N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine?
N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine has a molecular weight of 337.51 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 177144127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).