N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine

C21H30N5+ — CID 143731842

IUPACN-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
SMILESCCN(C(C)C)C1CCC(c2cnc3[nH]cc(C4=C[NH2+]N=C4)c3c2)CC1
InChIInChI=1S/C21H29N5/c1-4-26(14(2)3)18-7-5-15(6-8-18)16-9-19-20(17-11-24-25-12-17)13-23-21(19)22-10-16/h9-15,18H,4-8H2,1-3H3,(H,22,23)(H,24,25)/p+1
InChIKeyQFYFFMXSGSWNFO-UHFFFAOYSA-O
MW352.51 g/mol
LogP3.22
Rot. Bonds5

About N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine

N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine (PubChem CID 143731842) has the molecular formula C21H30N5+ and a molecular weight of 352.51 g/mol. Its IUPAC name is N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
PubChem CID143731842
Molecular FormulaC21H30N5+
Molecular Weight352.51 g/mol
Exact Mass352.25
IUPAC NameN-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
SMILESCCN(C(C)C)C1CCC(c2cnc3[nH]cc(C4=C[NH2+]N=C4)c3c2)CC1
InChIInChI=1S/C21H29N5/c1-4-26(14(2)3)18-7-5-15(6-8-18)16-9-19-20(17-11-24-25-12-17)13-23-21(19)22-10-16/h9-15,18H,4-8H2,1-3H3,(H,22,23)(H,24,25)/p+1
InChIKeyQFYFFMXSGSWNFO-UHFFFAOYSA-O
XLogP3.22
TPSA60.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
CID 143731812
5-(4,4-dimethylcyclohexen-1-yl)-3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 143731633
5-(4-ethenylcyclohexyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 147382339
5-cyclohexyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
CID 59238866
bis(N,N-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine);bis(3-(1-methylpyrazol-4-yl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridine);3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridine;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]amino]ethanol
CID 157145937
3-(1-methylpyrazol-4-yl)-5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridine
CID 25024002
2-[[4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]amino]ethanol
CID 143731790
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
CID 158870015
5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59238625
2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol
CID 157165611
5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 143731723
5-[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 25024004

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?
The IUPAC name of N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine (CID 143731842) is N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine.
What is the SMILES notation for N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?
The canonical SMILES for N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine is CCN(C(C)C)C1CCC(c2cnc3[nH]cc(C4=C[NH2+]N=C4)c3c2)CC1.
What is the InChIKey of N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?
The InChIKey is QFYFFMXSGSWNFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N5/c1-4-26(14(2)3)18-7-5-15(6-8-18)16-9-19-20(17-11-24-25-12-17)13-23-21(19)22-10-16/h9-15,18H,4-8H2,1-3H3,(H,22,23)(H,24,25)/p+1.
What are the key properties of N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine?
N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine has a molecular weight of 352.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-propan-2-yl-4-[3-(1H-pyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 143731842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).