ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate

C14H22IN3O2 — CID 79649106

IUPACethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(n2cc(I)cn2)C1
InChIInChI=1S/C14H22IN3O2/c1-4-20-13(19)14(17-10(2)3)6-5-12(7-14)18-9-11(15)8-16-18/h8-10,12,17H,4-7H2,1-3H3
InChIKeySNUPNQFKCUIJEV-UHFFFAOYSA-N
MW391.25 g/mol
LogP2.51
Rot. Bonds5

About ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate

ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate (PubChem CID 79649106) has the molecular formula C14H22IN3O2 and a molecular weight of 391.25 g/mol. Its IUPAC name is ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
PubChem CID79649106
Molecular FormulaC14H22IN3O2
Molecular Weight391.25 g/mol
Exact Mass391.08
IUPAC Nameethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(n2cc(I)cn2)C1
InChIInChI=1S/C14H22IN3O2/c1-4-20-13(19)14(17-10(2)3)6-5-12(7-14)18-9-11(15)8-16-18/h8-10,12,17H,4-7H2,1-3H3
InChIKeySNUPNQFKCUIJEV-UHFFFAOYSA-N
XLogP2.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(methylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]cyclopentane-1-carboxylate
CID 79646418
3-(4-chloropyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 79651397
1-(cyclopropylamino)-3-(4-iodopyrazol-1-yl)cyclopentane-1-carboxamide
CID 79648337
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxamide
CID 79638137
3-(4-chloropyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79651468
3-(4-iodopyrazol-1-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79637304
ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79628499
1-amino-3-(4-iodopyrazol-1-yl)cyclohexane-1-carboxamide
CID 79637306
ethyl 3-[cyclopropylmethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79655565
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636368
ethyl 1-(cyclopropylamino)-3-(3-methylpyrazol-1-yl)cyclopentane-1-carboxylate
CID 79648415
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate (CID 79649106) is ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCC(n2cc(I)cn2)C1.
What is the InChIKey of ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The InChIKey is SNUPNQFKCUIJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3O2/c1-4-20-13(19)14(17-10(2)3)6-5-12(7-14)18-9-11(15)8-16-18/h8-10,12,17H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate has a molecular weight of 391.25 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-iodopyrazol-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79649106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).