ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

C22H35N5O3 — CID 78318930

IUPACethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C(=O)NCC3CC3)CC2)CC1
InChIInChI=1S/C22H35N5O3/c1-2-30-22(29)26-12-3-4-18(8-15-26)25-13-9-19(10-14-25)27-20(7-11-24-27)21(28)23-16-17-5-6-17/h7,11,17-19H,2-6,8-10,12-16H2,1H3,(H,23,28)
InChIKeyFCAICVWSVOJFLQ-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318930) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318930
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nameethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C(=O)NCC3CC3)CC2)CC1
InChIInChI=1S/C22H35N5O3/c1-2-30-22(29)26-12-3-4-18(8-15-26)25-13-9-19(10-14-25)27-20(7-11-24-27)21(28)23-16-17-5-6-17/h7,11,17-19H,2-6,8-10,12-16H2,1H3,(H,23,28)
InChIKeyFCAICVWSVOJFLQ-UHFFFAOYSA-N
XLogP2.67
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318930) is ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(n3nccc3C(=O)NCC3CC3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is FCAICVWSVOJFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-2-30-22(29)26-12-3-4-18(8-15-26)25-13-9-19(10-14-25)27-20(7-11-24-27)21(28)23-16-17-5-6-17/h7,11,17-19H,2-6,8-10,12-16H2,1H3,(H,23,28).
What are the key properties of ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(cyclopropylmethylcarbamoyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).